Project ID: plumID:19.044
Source: MultithermalMultibaricSimulations/MultithermalMultibaric/Analysis/Reweight-100MPa/plumed.dat
Originally used with PLUMED version: 2.4-dev
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
energyThe READ action with label energy calculates the following quantities:| Quantity | Type | Description |
| energy | scalar | the value calculated by this action |
: READRead quantities from a colvar file. This action has hidden defaults. More details FILEthe name of the file from which to read these quantities=../COLVARtrim VALUESthe values to read from the file=energy2 IGNORE_TIME ignore the time in the colvar file
energy: READRead quantities from a colvar file. This action uses the defaults shown here. More details FILEthe name of the file from which to read these quantities=../COLVARtrim VALUESthe values to read from the file=energy2 IGNORE_TIME ignore the time in the colvar file STRIDE the frequency with which the file should be read=1 EVERY only read every nth line of the colvar file=1
volThe READ action with label vol calculates the following quantities:| Quantity | Type | Description |
| vol | scalar | the value calculated by this action |
: READRead quantities from a colvar file. This action has hidden defaults. More details FILEthe name of the file from which to read these quantities=../COLVARtrim VALUESthe values to read from the file=vol IGNORE_TIME ignore the time in the colvar file
vol: READRead quantities from a colvar file. This action uses the defaults shown here. More details FILEthe name of the file from which to read these quantities=../COLVARtrim VALUESthe values to read from the file=vol IGNORE_TIME ignore the time in the colvar file STRIDE the frequency with which the file should be read=1 EVERY only read every nth line of the colvar file=1
b1The READ action with label b1 calculates the following quantities:| Quantity | Type | Description |
| b1.bias | scalar | values from the column labelled b1.bias in the file named ../COLVARtrim |
: READRead quantities from a colvar file. This action has hidden defaults. More details FILEthe name of the file from which to read these quantities=../COLVARtrim VALUESthe values to read from the file=b1.bias IGNORE_TIME ignore the time in the colvar file
b1: READRead quantities from a colvar file. This action uses the defaults shown here. More details FILEthe name of the file from which to read these quantities=../COLVARtrim VALUESthe values to read from the file=b1.bias IGNORE_TIME ignore the time in the colvar file STRIDE the frequency with which the file should be read=1 EVERY only read every nth line of the colvar file=1
rvolThe COMBINE action with label rvol calculates the following quantities:| Quantity | Type | Description |
| rvol | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=vol PARAMETERS the parameters of the arguments in your function=7.8 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
renergyThe COMBINE action with label renergy calculates the following quantities:| Quantity | Type | Description |
| renergy | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=energy PARAMETERS the parameters of the arguments in your function=-13250 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
weightsThe REWEIGHT_BIAS action with label weights calculates the following quantities:| Quantity | Type | Description |
| weights | scalar | the weight to use for this frame to negate the effect the bias |
: REWEIGHT_BIASCalculate weights for ensemble averages that negate the effect the bias has on the region of phase space explored More details TEMPthe system temperature=300 ARG the biases that must be taken into account when reweighting=b1.bias
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=1 FMTthe format that should be used to output real numbers=%16.10f
The PRINT action with label calculates somethingweights260The REWEIGHT_TEMP_PRESS action with label weights260 calculates the following quantities:| Quantity | Type | Description |
| weights260 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=260 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-260The AVERAGE action with label avg-260 calculates the following quantities:| Quantity | Type | Description |
| avg-260 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights260 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-260: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights260 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-260: AVERAGE ARG=vol LOGWEIGHTS=weights,weights260 CLEAR=10000
avg-260_wsumThe COMBINE action with label avg-260_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-260_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights260 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-260_weightThe CUSTOM action with label avg-260_weight calculates the following quantities:| Quantity | Type | Description |
| avg-260_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-260_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-260_denomThe ACCUMULATE action with label avg-260_denom calculates the following quantities:| Quantity | Type | Description |
| avg-260_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-260_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-260_prodThe CUSTOM action with label avg-260_prod calculates the following quantities:| Quantity | Type | Description |
| avg-260_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-260_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-260_numerThe ACCUMULATE action with label avg-260_numer calculates the following quantities:| Quantity | Type | Description |
| avg-260_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-260_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-260The CUSTOM action with label avg-260 calculates the following quantities:| Quantity | Type | Description |
| avg-260 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-260_numer,avg-260_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-260The AVERAGE action with label avg2-260 calculates the following quantities:| Quantity | Type | Description |
| avg2-260 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights260 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-260: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights260 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-260: AVERAGE ARG=energy LOGWEIGHTS=weights,weights260 CLEAR=10000
avg2-260_wsumThe COMBINE action with label avg2-260_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-260_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights260 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-260_weightThe CUSTOM action with label avg2-260_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-260_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-260_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-260_denomThe ACCUMULATE action with label avg2-260_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-260_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-260_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-260_prodThe CUSTOM action with label avg2-260_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-260_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-260_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-260_numerThe ACCUMULATE action with label avg2-260_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-260_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-260_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-260The CUSTOM action with label avg2-260 calculates the following quantities:| Quantity | Type | Description |
| avg2-260 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-260_numer,avg2-260_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-260,avg2-260 FILEthe name of the file on which to output these quantities=COLVAR260 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights262The REWEIGHT_TEMP_PRESS action with label weights262 calculates the following quantities:| Quantity | Type | Description |
| weights262 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=262 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-262The AVERAGE action with label avg-262 calculates the following quantities:| Quantity | Type | Description |
| avg-262 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights262 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-262: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights262 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-262: AVERAGE ARG=vol LOGWEIGHTS=weights,weights262 CLEAR=10000
avg-262_wsumThe COMBINE action with label avg-262_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-262_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights262 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-262_weightThe CUSTOM action with label avg-262_weight calculates the following quantities:| Quantity | Type | Description |
| avg-262_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-262_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-262_denomThe ACCUMULATE action with label avg-262_denom calculates the following quantities:| Quantity | Type | Description |
| avg-262_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-262_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-262_prodThe CUSTOM action with label avg-262_prod calculates the following quantities:| Quantity | Type | Description |
| avg-262_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-262_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-262_numerThe ACCUMULATE action with label avg-262_numer calculates the following quantities:| Quantity | Type | Description |
| avg-262_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-262_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-262The CUSTOM action with label avg-262 calculates the following quantities:| Quantity | Type | Description |
| avg-262 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-262_numer,avg-262_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-262The AVERAGE action with label avg2-262 calculates the following quantities:| Quantity | Type | Description |
| avg2-262 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights262 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-262: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights262 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-262: AVERAGE ARG=energy LOGWEIGHTS=weights,weights262 CLEAR=10000
avg2-262_wsumThe COMBINE action with label avg2-262_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-262_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights262 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-262_weightThe CUSTOM action with label avg2-262_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-262_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-262_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-262_denomThe ACCUMULATE action with label avg2-262_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-262_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-262_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-262_prodThe CUSTOM action with label avg2-262_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-262_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-262_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-262_numerThe ACCUMULATE action with label avg2-262_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-262_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-262_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-262The CUSTOM action with label avg2-262 calculates the following quantities:| Quantity | Type | Description |
| avg2-262 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-262_numer,avg2-262_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-262,avg2-262 FILEthe name of the file on which to output these quantities=COLVAR262 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights264The REWEIGHT_TEMP_PRESS action with label weights264 calculates the following quantities:| Quantity | Type | Description |
| weights264 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=264 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-264The AVERAGE action with label avg-264 calculates the following quantities:| Quantity | Type | Description |
| avg-264 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights264 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-264: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights264 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-264: AVERAGE ARG=vol LOGWEIGHTS=weights,weights264 CLEAR=10000
avg-264_wsumThe COMBINE action with label avg-264_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-264_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights264 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-264_weightThe CUSTOM action with label avg-264_weight calculates the following quantities:| Quantity | Type | Description |
| avg-264_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-264_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-264_denomThe ACCUMULATE action with label avg-264_denom calculates the following quantities:| Quantity | Type | Description |
| avg-264_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-264_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-264_prodThe CUSTOM action with label avg-264_prod calculates the following quantities:| Quantity | Type | Description |
| avg-264_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-264_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-264_numerThe ACCUMULATE action with label avg-264_numer calculates the following quantities:| Quantity | Type | Description |
| avg-264_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-264_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-264The CUSTOM action with label avg-264 calculates the following quantities:| Quantity | Type | Description |
| avg-264 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-264_numer,avg-264_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-264The AVERAGE action with label avg2-264 calculates the following quantities:| Quantity | Type | Description |
| avg2-264 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights264 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-264: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights264 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-264: AVERAGE ARG=energy LOGWEIGHTS=weights,weights264 CLEAR=10000
avg2-264_wsumThe COMBINE action with label avg2-264_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-264_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights264 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-264_weightThe CUSTOM action with label avg2-264_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-264_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-264_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-264_denomThe ACCUMULATE action with label avg2-264_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-264_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-264_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-264_prodThe CUSTOM action with label avg2-264_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-264_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-264_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-264_numerThe ACCUMULATE action with label avg2-264_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-264_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-264_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-264The CUSTOM action with label avg2-264 calculates the following quantities:| Quantity | Type | Description |
| avg2-264 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-264_numer,avg2-264_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-264,avg2-264 FILEthe name of the file on which to output these quantities=COLVAR264 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights266The REWEIGHT_TEMP_PRESS action with label weights266 calculates the following quantities:| Quantity | Type | Description |
| weights266 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=266 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-266The AVERAGE action with label avg-266 calculates the following quantities:| Quantity | Type | Description |
| avg-266 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights266 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-266: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights266 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-266: AVERAGE ARG=vol LOGWEIGHTS=weights,weights266 CLEAR=10000
avg-266_wsumThe COMBINE action with label avg-266_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-266_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights266 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-266_weightThe CUSTOM action with label avg-266_weight calculates the following quantities:| Quantity | Type | Description |
| avg-266_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-266_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-266_denomThe ACCUMULATE action with label avg-266_denom calculates the following quantities:| Quantity | Type | Description |
| avg-266_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-266_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-266_prodThe CUSTOM action with label avg-266_prod calculates the following quantities:| Quantity | Type | Description |
| avg-266_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-266_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-266_numerThe ACCUMULATE action with label avg-266_numer calculates the following quantities:| Quantity | Type | Description |
| avg-266_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-266_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-266The CUSTOM action with label avg-266 calculates the following quantities:| Quantity | Type | Description |
| avg-266 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-266_numer,avg-266_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-266The AVERAGE action with label avg2-266 calculates the following quantities:| Quantity | Type | Description |
| avg2-266 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights266 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-266: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights266 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-266: AVERAGE ARG=energy LOGWEIGHTS=weights,weights266 CLEAR=10000
avg2-266_wsumThe COMBINE action with label avg2-266_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-266_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights266 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-266_weightThe CUSTOM action with label avg2-266_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-266_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-266_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-266_denomThe ACCUMULATE action with label avg2-266_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-266_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-266_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-266_prodThe CUSTOM action with label avg2-266_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-266_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-266_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-266_numerThe ACCUMULATE action with label avg2-266_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-266_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-266_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-266The CUSTOM action with label avg2-266 calculates the following quantities:| Quantity | Type | Description |
| avg2-266 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-266_numer,avg2-266_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-266,avg2-266 FILEthe name of the file on which to output these quantities=COLVAR266 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights268The REWEIGHT_TEMP_PRESS action with label weights268 calculates the following quantities:| Quantity | Type | Description |
| weights268 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=268 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-268The AVERAGE action with label avg-268 calculates the following quantities:| Quantity | Type | Description |
| avg-268 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights268 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-268: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights268 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-268: AVERAGE ARG=vol LOGWEIGHTS=weights,weights268 CLEAR=10000
avg-268_wsumThe COMBINE action with label avg-268_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-268_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights268 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-268_weightThe CUSTOM action with label avg-268_weight calculates the following quantities:| Quantity | Type | Description |
| avg-268_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-268_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-268_denomThe ACCUMULATE action with label avg-268_denom calculates the following quantities:| Quantity | Type | Description |
| avg-268_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-268_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-268_prodThe CUSTOM action with label avg-268_prod calculates the following quantities:| Quantity | Type | Description |
| avg-268_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-268_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-268_numerThe ACCUMULATE action with label avg-268_numer calculates the following quantities:| Quantity | Type | Description |
| avg-268_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-268_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-268The CUSTOM action with label avg-268 calculates the following quantities:| Quantity | Type | Description |
| avg-268 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-268_numer,avg-268_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-268The AVERAGE action with label avg2-268 calculates the following quantities:| Quantity | Type | Description |
| avg2-268 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights268 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-268: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights268 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-268: AVERAGE ARG=energy LOGWEIGHTS=weights,weights268 CLEAR=10000
avg2-268_wsumThe COMBINE action with label avg2-268_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-268_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights268 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-268_weightThe CUSTOM action with label avg2-268_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-268_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-268_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-268_denomThe ACCUMULATE action with label avg2-268_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-268_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-268_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-268_prodThe CUSTOM action with label avg2-268_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-268_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-268_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-268_numerThe ACCUMULATE action with label avg2-268_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-268_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-268_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-268The CUSTOM action with label avg2-268 calculates the following quantities:| Quantity | Type | Description |
| avg2-268 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-268_numer,avg2-268_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-268,avg2-268 FILEthe name of the file on which to output these quantities=COLVAR268 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights270The REWEIGHT_TEMP_PRESS action with label weights270 calculates the following quantities:| Quantity | Type | Description |
| weights270 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=270 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-270The AVERAGE action with label avg-270 calculates the following quantities:| Quantity | Type | Description |
| avg-270 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights270 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-270: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights270 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-270: AVERAGE ARG=vol LOGWEIGHTS=weights,weights270 CLEAR=10000
avg-270_wsumThe COMBINE action with label avg-270_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-270_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights270 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-270_weightThe CUSTOM action with label avg-270_weight calculates the following quantities:| Quantity | Type | Description |
| avg-270_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-270_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-270_denomThe ACCUMULATE action with label avg-270_denom calculates the following quantities:| Quantity | Type | Description |
| avg-270_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-270_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-270_prodThe CUSTOM action with label avg-270_prod calculates the following quantities:| Quantity | Type | Description |
| avg-270_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-270_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-270_numerThe ACCUMULATE action with label avg-270_numer calculates the following quantities:| Quantity | Type | Description |
| avg-270_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-270_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-270The CUSTOM action with label avg-270 calculates the following quantities:| Quantity | Type | Description |
| avg-270 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-270_numer,avg-270_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-270The AVERAGE action with label avg2-270 calculates the following quantities:| Quantity | Type | Description |
| avg2-270 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights270 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-270: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights270 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-270: AVERAGE ARG=energy LOGWEIGHTS=weights,weights270 CLEAR=10000
avg2-270_wsumThe COMBINE action with label avg2-270_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-270_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights270 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-270_weightThe CUSTOM action with label avg2-270_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-270_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-270_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-270_denomThe ACCUMULATE action with label avg2-270_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-270_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-270_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-270_prodThe CUSTOM action with label avg2-270_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-270_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-270_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-270_numerThe ACCUMULATE action with label avg2-270_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-270_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-270_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-270The CUSTOM action with label avg2-270 calculates the following quantities:| Quantity | Type | Description |
| avg2-270 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-270_numer,avg2-270_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-270,avg2-270 FILEthe name of the file on which to output these quantities=COLVAR270 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights272The REWEIGHT_TEMP_PRESS action with label weights272 calculates the following quantities:| Quantity | Type | Description |
| weights272 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=272 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-272The AVERAGE action with label avg-272 calculates the following quantities:| Quantity | Type | Description |
| avg-272 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights272 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-272: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights272 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-272: AVERAGE ARG=vol LOGWEIGHTS=weights,weights272 CLEAR=10000
avg-272_wsumThe COMBINE action with label avg-272_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-272_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights272 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-272_weightThe CUSTOM action with label avg-272_weight calculates the following quantities:| Quantity | Type | Description |
| avg-272_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-272_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-272_denomThe ACCUMULATE action with label avg-272_denom calculates the following quantities:| Quantity | Type | Description |
| avg-272_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-272_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-272_prodThe CUSTOM action with label avg-272_prod calculates the following quantities:| Quantity | Type | Description |
| avg-272_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-272_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-272_numerThe ACCUMULATE action with label avg-272_numer calculates the following quantities:| Quantity | Type | Description |
| avg-272_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-272_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-272The CUSTOM action with label avg-272 calculates the following quantities:| Quantity | Type | Description |
| avg-272 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-272_numer,avg-272_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-272The AVERAGE action with label avg2-272 calculates the following quantities:| Quantity | Type | Description |
| avg2-272 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights272 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-272: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights272 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-272: AVERAGE ARG=energy LOGWEIGHTS=weights,weights272 CLEAR=10000
avg2-272_wsumThe COMBINE action with label avg2-272_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-272_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights272 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-272_weightThe CUSTOM action with label avg2-272_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-272_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-272_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-272_denomThe ACCUMULATE action with label avg2-272_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-272_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-272_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-272_prodThe CUSTOM action with label avg2-272_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-272_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-272_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-272_numerThe ACCUMULATE action with label avg2-272_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-272_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-272_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-272The CUSTOM action with label avg2-272 calculates the following quantities:| Quantity | Type | Description |
| avg2-272 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-272_numer,avg2-272_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-272,avg2-272 FILEthe name of the file on which to output these quantities=COLVAR272 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights274The REWEIGHT_TEMP_PRESS action with label weights274 calculates the following quantities:| Quantity | Type | Description |
| weights274 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=274 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-274The AVERAGE action with label avg-274 calculates the following quantities:| Quantity | Type | Description |
| avg-274 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights274 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-274: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights274 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-274: AVERAGE ARG=vol LOGWEIGHTS=weights,weights274 CLEAR=10000
avg-274_wsumThe COMBINE action with label avg-274_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-274_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights274 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-274_weightThe CUSTOM action with label avg-274_weight calculates the following quantities:| Quantity | Type | Description |
| avg-274_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-274_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-274_denomThe ACCUMULATE action with label avg-274_denom calculates the following quantities:| Quantity | Type | Description |
| avg-274_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-274_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-274_prodThe CUSTOM action with label avg-274_prod calculates the following quantities:| Quantity | Type | Description |
| avg-274_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-274_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-274_numerThe ACCUMULATE action with label avg-274_numer calculates the following quantities:| Quantity | Type | Description |
| avg-274_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-274_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-274The CUSTOM action with label avg-274 calculates the following quantities:| Quantity | Type | Description |
| avg-274 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-274_numer,avg-274_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-274The AVERAGE action with label avg2-274 calculates the following quantities:| Quantity | Type | Description |
| avg2-274 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights274 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-274: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights274 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-274: AVERAGE ARG=energy LOGWEIGHTS=weights,weights274 CLEAR=10000
avg2-274_wsumThe COMBINE action with label avg2-274_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-274_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights274 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-274_weightThe CUSTOM action with label avg2-274_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-274_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-274_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-274_denomThe ACCUMULATE action with label avg2-274_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-274_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-274_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-274_prodThe CUSTOM action with label avg2-274_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-274_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-274_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-274_numerThe ACCUMULATE action with label avg2-274_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-274_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-274_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-274The CUSTOM action with label avg2-274 calculates the following quantities:| Quantity | Type | Description |
| avg2-274 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-274_numer,avg2-274_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-274,avg2-274 FILEthe name of the file on which to output these quantities=COLVAR274 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights276The REWEIGHT_TEMP_PRESS action with label weights276 calculates the following quantities:| Quantity | Type | Description |
| weights276 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=276 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-276The AVERAGE action with label avg-276 calculates the following quantities:| Quantity | Type | Description |
| avg-276 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights276 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-276: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights276 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-276: AVERAGE ARG=vol LOGWEIGHTS=weights,weights276 CLEAR=10000
avg-276_wsumThe COMBINE action with label avg-276_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-276_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights276 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-276_weightThe CUSTOM action with label avg-276_weight calculates the following quantities:| Quantity | Type | Description |
| avg-276_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-276_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-276_denomThe ACCUMULATE action with label avg-276_denom calculates the following quantities:| Quantity | Type | Description |
| avg-276_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-276_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-276_prodThe CUSTOM action with label avg-276_prod calculates the following quantities:| Quantity | Type | Description |
| avg-276_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-276_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-276_numerThe ACCUMULATE action with label avg-276_numer calculates the following quantities:| Quantity | Type | Description |
| avg-276_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-276_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-276The CUSTOM action with label avg-276 calculates the following quantities:| Quantity | Type | Description |
| avg-276 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-276_numer,avg-276_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-276The AVERAGE action with label avg2-276 calculates the following quantities:| Quantity | Type | Description |
| avg2-276 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights276 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-276: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights276 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-276: AVERAGE ARG=energy LOGWEIGHTS=weights,weights276 CLEAR=10000
avg2-276_wsumThe COMBINE action with label avg2-276_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-276_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights276 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-276_weightThe CUSTOM action with label avg2-276_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-276_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-276_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-276_denomThe ACCUMULATE action with label avg2-276_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-276_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-276_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-276_prodThe CUSTOM action with label avg2-276_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-276_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-276_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-276_numerThe ACCUMULATE action with label avg2-276_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-276_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-276_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-276The CUSTOM action with label avg2-276 calculates the following quantities:| Quantity | Type | Description |
| avg2-276 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-276_numer,avg2-276_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-276,avg2-276 FILEthe name of the file on which to output these quantities=COLVAR276 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights278The REWEIGHT_TEMP_PRESS action with label weights278 calculates the following quantities:| Quantity | Type | Description |
| weights278 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=278 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-278The AVERAGE action with label avg-278 calculates the following quantities:| Quantity | Type | Description |
| avg-278 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights278 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-278: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights278 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-278: AVERAGE ARG=vol LOGWEIGHTS=weights,weights278 CLEAR=10000
avg-278_wsumThe COMBINE action with label avg-278_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-278_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights278 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-278_weightThe CUSTOM action with label avg-278_weight calculates the following quantities:| Quantity | Type | Description |
| avg-278_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-278_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-278_denomThe ACCUMULATE action with label avg-278_denom calculates the following quantities:| Quantity | Type | Description |
| avg-278_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-278_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-278_prodThe CUSTOM action with label avg-278_prod calculates the following quantities:| Quantity | Type | Description |
| avg-278_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-278_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-278_numerThe ACCUMULATE action with label avg-278_numer calculates the following quantities:| Quantity | Type | Description |
| avg-278_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-278_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-278The CUSTOM action with label avg-278 calculates the following quantities:| Quantity | Type | Description |
| avg-278 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-278_numer,avg-278_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-278The AVERAGE action with label avg2-278 calculates the following quantities:| Quantity | Type | Description |
| avg2-278 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights278 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-278: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights278 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-278: AVERAGE ARG=energy LOGWEIGHTS=weights,weights278 CLEAR=10000
avg2-278_wsumThe COMBINE action with label avg2-278_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-278_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights278 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-278_weightThe CUSTOM action with label avg2-278_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-278_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-278_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-278_denomThe ACCUMULATE action with label avg2-278_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-278_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-278_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-278_prodThe CUSTOM action with label avg2-278_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-278_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-278_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-278_numerThe ACCUMULATE action with label avg2-278_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-278_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-278_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-278The CUSTOM action with label avg2-278 calculates the following quantities:| Quantity | Type | Description |
| avg2-278 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-278_numer,avg2-278_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-278,avg2-278 FILEthe name of the file on which to output these quantities=COLVAR278 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights280The REWEIGHT_TEMP_PRESS action with label weights280 calculates the following quantities:| Quantity | Type | Description |
| weights280 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=280 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-280The AVERAGE action with label avg-280 calculates the following quantities:| Quantity | Type | Description |
| avg-280 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights280 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-280: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights280 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-280: AVERAGE ARG=vol LOGWEIGHTS=weights,weights280 CLEAR=10000
avg-280_wsumThe COMBINE action with label avg-280_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-280_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights280 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-280_weightThe CUSTOM action with label avg-280_weight calculates the following quantities:| Quantity | Type | Description |
| avg-280_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-280_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-280_denomThe ACCUMULATE action with label avg-280_denom calculates the following quantities:| Quantity | Type | Description |
| avg-280_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-280_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-280_prodThe CUSTOM action with label avg-280_prod calculates the following quantities:| Quantity | Type | Description |
| avg-280_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-280_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-280_numerThe ACCUMULATE action with label avg-280_numer calculates the following quantities:| Quantity | Type | Description |
| avg-280_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-280_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-280The CUSTOM action with label avg-280 calculates the following quantities:| Quantity | Type | Description |
| avg-280 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-280_numer,avg-280_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-280The AVERAGE action with label avg2-280 calculates the following quantities:| Quantity | Type | Description |
| avg2-280 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights280 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-280: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights280 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-280: AVERAGE ARG=energy LOGWEIGHTS=weights,weights280 CLEAR=10000
avg2-280_wsumThe COMBINE action with label avg2-280_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-280_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights280 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-280_weightThe CUSTOM action with label avg2-280_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-280_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-280_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-280_denomThe ACCUMULATE action with label avg2-280_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-280_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-280_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-280_prodThe CUSTOM action with label avg2-280_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-280_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-280_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-280_numerThe ACCUMULATE action with label avg2-280_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-280_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-280_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-280The CUSTOM action with label avg2-280 calculates the following quantities:| Quantity | Type | Description |
| avg2-280 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-280_numer,avg2-280_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-280,avg2-280 FILEthe name of the file on which to output these quantities=COLVAR280 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights282The REWEIGHT_TEMP_PRESS action with label weights282 calculates the following quantities:| Quantity | Type | Description |
| weights282 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=282 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-282The AVERAGE action with label avg-282 calculates the following quantities:| Quantity | Type | Description |
| avg-282 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights282 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-282: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights282 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-282: AVERAGE ARG=vol LOGWEIGHTS=weights,weights282 CLEAR=10000
avg-282_wsumThe COMBINE action with label avg-282_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-282_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights282 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-282_weightThe CUSTOM action with label avg-282_weight calculates the following quantities:| Quantity | Type | Description |
| avg-282_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-282_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-282_denomThe ACCUMULATE action with label avg-282_denom calculates the following quantities:| Quantity | Type | Description |
| avg-282_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-282_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-282_prodThe CUSTOM action with label avg-282_prod calculates the following quantities:| Quantity | Type | Description |
| avg-282_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-282_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-282_numerThe ACCUMULATE action with label avg-282_numer calculates the following quantities:| Quantity | Type | Description |
| avg-282_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-282_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-282The CUSTOM action with label avg-282 calculates the following quantities:| Quantity | Type | Description |
| avg-282 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-282_numer,avg-282_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-282The AVERAGE action with label avg2-282 calculates the following quantities:| Quantity | Type | Description |
| avg2-282 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights282 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-282: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights282 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-282: AVERAGE ARG=energy LOGWEIGHTS=weights,weights282 CLEAR=10000
avg2-282_wsumThe COMBINE action with label avg2-282_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-282_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights282 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-282_weightThe CUSTOM action with label avg2-282_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-282_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-282_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-282_denomThe ACCUMULATE action with label avg2-282_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-282_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-282_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-282_prodThe CUSTOM action with label avg2-282_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-282_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-282_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-282_numerThe ACCUMULATE action with label avg2-282_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-282_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-282_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-282The CUSTOM action with label avg2-282 calculates the following quantities:| Quantity | Type | Description |
| avg2-282 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-282_numer,avg2-282_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-282,avg2-282 FILEthe name of the file on which to output these quantities=COLVAR282 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights284The REWEIGHT_TEMP_PRESS action with label weights284 calculates the following quantities:| Quantity | Type | Description |
| weights284 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=284 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-284The AVERAGE action with label avg-284 calculates the following quantities:| Quantity | Type | Description |
| avg-284 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights284 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-284: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights284 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-284: AVERAGE ARG=vol LOGWEIGHTS=weights,weights284 CLEAR=10000
avg-284_wsumThe COMBINE action with label avg-284_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-284_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights284 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-284_weightThe CUSTOM action with label avg-284_weight calculates the following quantities:| Quantity | Type | Description |
| avg-284_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-284_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-284_denomThe ACCUMULATE action with label avg-284_denom calculates the following quantities:| Quantity | Type | Description |
| avg-284_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-284_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-284_prodThe CUSTOM action with label avg-284_prod calculates the following quantities:| Quantity | Type | Description |
| avg-284_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-284_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-284_numerThe ACCUMULATE action with label avg-284_numer calculates the following quantities:| Quantity | Type | Description |
| avg-284_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-284_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-284The CUSTOM action with label avg-284 calculates the following quantities:| Quantity | Type | Description |
| avg-284 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-284_numer,avg-284_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-284The AVERAGE action with label avg2-284 calculates the following quantities:| Quantity | Type | Description |
| avg2-284 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights284 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-284: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights284 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-284: AVERAGE ARG=energy LOGWEIGHTS=weights,weights284 CLEAR=10000
avg2-284_wsumThe COMBINE action with label avg2-284_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-284_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights284 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-284_weightThe CUSTOM action with label avg2-284_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-284_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-284_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-284_denomThe ACCUMULATE action with label avg2-284_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-284_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-284_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-284_prodThe CUSTOM action with label avg2-284_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-284_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-284_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-284_numerThe ACCUMULATE action with label avg2-284_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-284_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-284_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-284The CUSTOM action with label avg2-284 calculates the following quantities:| Quantity | Type | Description |
| avg2-284 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-284_numer,avg2-284_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-284,avg2-284 FILEthe name of the file on which to output these quantities=COLVAR284 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights286The REWEIGHT_TEMP_PRESS action with label weights286 calculates the following quantities:| Quantity | Type | Description |
| weights286 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=286 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-286The AVERAGE action with label avg-286 calculates the following quantities:| Quantity | Type | Description |
| avg-286 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights286 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-286: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights286 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-286: AVERAGE ARG=vol LOGWEIGHTS=weights,weights286 CLEAR=10000
avg-286_wsumThe COMBINE action with label avg-286_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-286_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights286 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-286_weightThe CUSTOM action with label avg-286_weight calculates the following quantities:| Quantity | Type | Description |
| avg-286_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-286_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-286_denomThe ACCUMULATE action with label avg-286_denom calculates the following quantities:| Quantity | Type | Description |
| avg-286_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-286_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-286_prodThe CUSTOM action with label avg-286_prod calculates the following quantities:| Quantity | Type | Description |
| avg-286_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-286_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-286_numerThe ACCUMULATE action with label avg-286_numer calculates the following quantities:| Quantity | Type | Description |
| avg-286_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-286_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-286The CUSTOM action with label avg-286 calculates the following quantities:| Quantity | Type | Description |
| avg-286 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-286_numer,avg-286_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-286The AVERAGE action with label avg2-286 calculates the following quantities:| Quantity | Type | Description |
| avg2-286 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights286 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-286: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights286 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-286: AVERAGE ARG=energy LOGWEIGHTS=weights,weights286 CLEAR=10000
avg2-286_wsumThe COMBINE action with label avg2-286_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-286_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights286 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-286_weightThe CUSTOM action with label avg2-286_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-286_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-286_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-286_denomThe ACCUMULATE action with label avg2-286_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-286_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-286_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-286_prodThe CUSTOM action with label avg2-286_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-286_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-286_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-286_numerThe ACCUMULATE action with label avg2-286_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-286_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-286_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-286The CUSTOM action with label avg2-286 calculates the following quantities:| Quantity | Type | Description |
| avg2-286 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-286_numer,avg2-286_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-286,avg2-286 FILEthe name of the file on which to output these quantities=COLVAR286 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights288The REWEIGHT_TEMP_PRESS action with label weights288 calculates the following quantities:| Quantity | Type | Description |
| weights288 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=288 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-288The AVERAGE action with label avg-288 calculates the following quantities:| Quantity | Type | Description |
| avg-288 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights288 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-288: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights288 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-288: AVERAGE ARG=vol LOGWEIGHTS=weights,weights288 CLEAR=10000
avg-288_wsumThe COMBINE action with label avg-288_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-288_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights288 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-288_weightThe CUSTOM action with label avg-288_weight calculates the following quantities:| Quantity | Type | Description |
| avg-288_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-288_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-288_denomThe ACCUMULATE action with label avg-288_denom calculates the following quantities:| Quantity | Type | Description |
| avg-288_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-288_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-288_prodThe CUSTOM action with label avg-288_prod calculates the following quantities:| Quantity | Type | Description |
| avg-288_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-288_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-288_numerThe ACCUMULATE action with label avg-288_numer calculates the following quantities:| Quantity | Type | Description |
| avg-288_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-288_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-288The CUSTOM action with label avg-288 calculates the following quantities:| Quantity | Type | Description |
| avg-288 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-288_numer,avg-288_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-288The AVERAGE action with label avg2-288 calculates the following quantities:| Quantity | Type | Description |
| avg2-288 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights288 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-288: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights288 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-288: AVERAGE ARG=energy LOGWEIGHTS=weights,weights288 CLEAR=10000
avg2-288_wsumThe COMBINE action with label avg2-288_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-288_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights288 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-288_weightThe CUSTOM action with label avg2-288_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-288_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-288_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-288_denomThe ACCUMULATE action with label avg2-288_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-288_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-288_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-288_prodThe CUSTOM action with label avg2-288_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-288_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-288_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-288_numerThe ACCUMULATE action with label avg2-288_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-288_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-288_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-288The CUSTOM action with label avg2-288 calculates the following quantities:| Quantity | Type | Description |
| avg2-288 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-288_numer,avg2-288_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-288,avg2-288 FILEthe name of the file on which to output these quantities=COLVAR288 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights290The REWEIGHT_TEMP_PRESS action with label weights290 calculates the following quantities:| Quantity | Type | Description |
| weights290 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=290 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-290The AVERAGE action with label avg-290 calculates the following quantities:| Quantity | Type | Description |
| avg-290 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights290 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-290: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights290 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-290: AVERAGE ARG=vol LOGWEIGHTS=weights,weights290 CLEAR=10000
avg-290_wsumThe COMBINE action with label avg-290_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-290_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights290 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-290_weightThe CUSTOM action with label avg-290_weight calculates the following quantities:| Quantity | Type | Description |
| avg-290_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-290_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-290_denomThe ACCUMULATE action with label avg-290_denom calculates the following quantities:| Quantity | Type | Description |
| avg-290_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-290_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-290_prodThe CUSTOM action with label avg-290_prod calculates the following quantities:| Quantity | Type | Description |
| avg-290_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-290_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-290_numerThe ACCUMULATE action with label avg-290_numer calculates the following quantities:| Quantity | Type | Description |
| avg-290_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-290_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-290The CUSTOM action with label avg-290 calculates the following quantities:| Quantity | Type | Description |
| avg-290 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-290_numer,avg-290_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-290The AVERAGE action with label avg2-290 calculates the following quantities:| Quantity | Type | Description |
| avg2-290 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights290 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-290: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights290 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-290: AVERAGE ARG=energy LOGWEIGHTS=weights,weights290 CLEAR=10000
avg2-290_wsumThe COMBINE action with label avg2-290_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-290_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights290 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-290_weightThe CUSTOM action with label avg2-290_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-290_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-290_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-290_denomThe ACCUMULATE action with label avg2-290_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-290_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-290_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-290_prodThe CUSTOM action with label avg2-290_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-290_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-290_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-290_numerThe ACCUMULATE action with label avg2-290_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-290_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-290_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-290The CUSTOM action with label avg2-290 calculates the following quantities:| Quantity | Type | Description |
| avg2-290 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-290_numer,avg2-290_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-290,avg2-290 FILEthe name of the file on which to output these quantities=COLVAR290 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights292The REWEIGHT_TEMP_PRESS action with label weights292 calculates the following quantities:| Quantity | Type | Description |
| weights292 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=292 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-292The AVERAGE action with label avg-292 calculates the following quantities:| Quantity | Type | Description |
| avg-292 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights292 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-292: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights292 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-292: AVERAGE ARG=vol LOGWEIGHTS=weights,weights292 CLEAR=10000
avg-292_wsumThe COMBINE action with label avg-292_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-292_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights292 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-292_weightThe CUSTOM action with label avg-292_weight calculates the following quantities:| Quantity | Type | Description |
| avg-292_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-292_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-292_denomThe ACCUMULATE action with label avg-292_denom calculates the following quantities:| Quantity | Type | Description |
| avg-292_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-292_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-292_prodThe CUSTOM action with label avg-292_prod calculates the following quantities:| Quantity | Type | Description |
| avg-292_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-292_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-292_numerThe ACCUMULATE action with label avg-292_numer calculates the following quantities:| Quantity | Type | Description |
| avg-292_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-292_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-292The CUSTOM action with label avg-292 calculates the following quantities:| Quantity | Type | Description |
| avg-292 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-292_numer,avg-292_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-292The AVERAGE action with label avg2-292 calculates the following quantities:| Quantity | Type | Description |
| avg2-292 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights292 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-292: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights292 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-292: AVERAGE ARG=energy LOGWEIGHTS=weights,weights292 CLEAR=10000
avg2-292_wsumThe COMBINE action with label avg2-292_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-292_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights292 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-292_weightThe CUSTOM action with label avg2-292_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-292_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-292_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-292_denomThe ACCUMULATE action with label avg2-292_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-292_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-292_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-292_prodThe CUSTOM action with label avg2-292_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-292_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-292_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-292_numerThe ACCUMULATE action with label avg2-292_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-292_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-292_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-292The CUSTOM action with label avg2-292 calculates the following quantities:| Quantity | Type | Description |
| avg2-292 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-292_numer,avg2-292_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-292,avg2-292 FILEthe name of the file on which to output these quantities=COLVAR292 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights294The REWEIGHT_TEMP_PRESS action with label weights294 calculates the following quantities:| Quantity | Type | Description |
| weights294 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=294 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-294The AVERAGE action with label avg-294 calculates the following quantities:| Quantity | Type | Description |
| avg-294 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights294 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-294: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights294 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-294: AVERAGE ARG=vol LOGWEIGHTS=weights,weights294 CLEAR=10000
avg-294_wsumThe COMBINE action with label avg-294_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-294_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights294 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-294_weightThe CUSTOM action with label avg-294_weight calculates the following quantities:| Quantity | Type | Description |
| avg-294_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-294_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-294_denomThe ACCUMULATE action with label avg-294_denom calculates the following quantities:| Quantity | Type | Description |
| avg-294_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-294_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-294_prodThe CUSTOM action with label avg-294_prod calculates the following quantities:| Quantity | Type | Description |
| avg-294_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-294_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-294_numerThe ACCUMULATE action with label avg-294_numer calculates the following quantities:| Quantity | Type | Description |
| avg-294_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-294_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-294The CUSTOM action with label avg-294 calculates the following quantities:| Quantity | Type | Description |
| avg-294 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-294_numer,avg-294_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-294The AVERAGE action with label avg2-294 calculates the following quantities:| Quantity | Type | Description |
| avg2-294 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights294 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-294: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights294 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-294: AVERAGE ARG=energy LOGWEIGHTS=weights,weights294 CLEAR=10000
avg2-294_wsumThe COMBINE action with label avg2-294_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-294_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights294 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-294_weightThe CUSTOM action with label avg2-294_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-294_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-294_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-294_denomThe ACCUMULATE action with label avg2-294_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-294_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-294_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-294_prodThe CUSTOM action with label avg2-294_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-294_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-294_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-294_numerThe ACCUMULATE action with label avg2-294_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-294_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-294_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-294The CUSTOM action with label avg2-294 calculates the following quantities:| Quantity | Type | Description |
| avg2-294 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-294_numer,avg2-294_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-294,avg2-294 FILEthe name of the file on which to output these quantities=COLVAR294 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights296The REWEIGHT_TEMP_PRESS action with label weights296 calculates the following quantities:| Quantity | Type | Description |
| weights296 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=296 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-296The AVERAGE action with label avg-296 calculates the following quantities:| Quantity | Type | Description |
| avg-296 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights296 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-296: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights296 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-296: AVERAGE ARG=vol LOGWEIGHTS=weights,weights296 CLEAR=10000
avg-296_wsumThe COMBINE action with label avg-296_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-296_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights296 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-296_weightThe CUSTOM action with label avg-296_weight calculates the following quantities:| Quantity | Type | Description |
| avg-296_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-296_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-296_denomThe ACCUMULATE action with label avg-296_denom calculates the following quantities:| Quantity | Type | Description |
| avg-296_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-296_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-296_prodThe CUSTOM action with label avg-296_prod calculates the following quantities:| Quantity | Type | Description |
| avg-296_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-296_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-296_numerThe ACCUMULATE action with label avg-296_numer calculates the following quantities:| Quantity | Type | Description |
| avg-296_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-296_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-296The CUSTOM action with label avg-296 calculates the following quantities:| Quantity | Type | Description |
| avg-296 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-296_numer,avg-296_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-296The AVERAGE action with label avg2-296 calculates the following quantities:| Quantity | Type | Description |
| avg2-296 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights296 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-296: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights296 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-296: AVERAGE ARG=energy LOGWEIGHTS=weights,weights296 CLEAR=10000
avg2-296_wsumThe COMBINE action with label avg2-296_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-296_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights296 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-296_weightThe CUSTOM action with label avg2-296_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-296_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-296_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-296_denomThe ACCUMULATE action with label avg2-296_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-296_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-296_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-296_prodThe CUSTOM action with label avg2-296_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-296_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-296_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-296_numerThe ACCUMULATE action with label avg2-296_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-296_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-296_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-296The CUSTOM action with label avg2-296 calculates the following quantities:| Quantity | Type | Description |
| avg2-296 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-296_numer,avg2-296_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-296,avg2-296 FILEthe name of the file on which to output these quantities=COLVAR296 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights298The REWEIGHT_TEMP_PRESS action with label weights298 calculates the following quantities:| Quantity | Type | Description |
| weights298 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=298 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-298The AVERAGE action with label avg-298 calculates the following quantities:| Quantity | Type | Description |
| avg-298 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights298 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-298: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights298 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-298: AVERAGE ARG=vol LOGWEIGHTS=weights,weights298 CLEAR=10000
avg-298_wsumThe COMBINE action with label avg-298_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-298_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights298 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-298_weightThe CUSTOM action with label avg-298_weight calculates the following quantities:| Quantity | Type | Description |
| avg-298_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-298_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-298_denomThe ACCUMULATE action with label avg-298_denom calculates the following quantities:| Quantity | Type | Description |
| avg-298_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-298_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-298_prodThe CUSTOM action with label avg-298_prod calculates the following quantities:| Quantity | Type | Description |
| avg-298_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-298_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-298_numerThe ACCUMULATE action with label avg-298_numer calculates the following quantities:| Quantity | Type | Description |
| avg-298_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-298_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-298The CUSTOM action with label avg-298 calculates the following quantities:| Quantity | Type | Description |
| avg-298 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-298_numer,avg-298_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-298The AVERAGE action with label avg2-298 calculates the following quantities:| Quantity | Type | Description |
| avg2-298 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights298 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-298: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights298 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-298: AVERAGE ARG=energy LOGWEIGHTS=weights,weights298 CLEAR=10000
avg2-298_wsumThe COMBINE action with label avg2-298_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-298_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights298 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-298_weightThe CUSTOM action with label avg2-298_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-298_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-298_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-298_denomThe ACCUMULATE action with label avg2-298_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-298_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-298_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-298_prodThe CUSTOM action with label avg2-298_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-298_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-298_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-298_numerThe ACCUMULATE action with label avg2-298_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-298_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-298_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-298The CUSTOM action with label avg2-298 calculates the following quantities:| Quantity | Type | Description |
| avg2-298 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-298_numer,avg2-298_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-298,avg2-298 FILEthe name of the file on which to output these quantities=COLVAR298 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights300The REWEIGHT_TEMP_PRESS action with label weights300 calculates the following quantities:| Quantity | Type | Description |
| weights300 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=300 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-300The AVERAGE action with label avg-300 calculates the following quantities:| Quantity | Type | Description |
| avg-300 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights300 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-300: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights300 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-300: AVERAGE ARG=vol LOGWEIGHTS=weights,weights300 CLEAR=10000
avg-300_wsumThe COMBINE action with label avg-300_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-300_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights300 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-300_weightThe CUSTOM action with label avg-300_weight calculates the following quantities:| Quantity | Type | Description |
| avg-300_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-300_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-300_denomThe ACCUMULATE action with label avg-300_denom calculates the following quantities:| Quantity | Type | Description |
| avg-300_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-300_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-300_prodThe CUSTOM action with label avg-300_prod calculates the following quantities:| Quantity | Type | Description |
| avg-300_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-300_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-300_numerThe ACCUMULATE action with label avg-300_numer calculates the following quantities:| Quantity | Type | Description |
| avg-300_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-300_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-300The CUSTOM action with label avg-300 calculates the following quantities:| Quantity | Type | Description |
| avg-300 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-300_numer,avg-300_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-300The AVERAGE action with label avg2-300 calculates the following quantities:| Quantity | Type | Description |
| avg2-300 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights300 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-300: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights300 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-300: AVERAGE ARG=energy LOGWEIGHTS=weights,weights300 CLEAR=10000
avg2-300_wsumThe COMBINE action with label avg2-300_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-300_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights300 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-300_weightThe CUSTOM action with label avg2-300_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-300_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-300_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-300_denomThe ACCUMULATE action with label avg2-300_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-300_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-300_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-300_prodThe CUSTOM action with label avg2-300_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-300_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-300_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-300_numerThe ACCUMULATE action with label avg2-300_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-300_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-300_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-300The CUSTOM action with label avg2-300 calculates the following quantities:| Quantity | Type | Description |
| avg2-300 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-300_numer,avg2-300_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-300,avg2-300 FILEthe name of the file on which to output these quantities=COLVAR300 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights302The REWEIGHT_TEMP_PRESS action with label weights302 calculates the following quantities:| Quantity | Type | Description |
| weights302 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=302 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-302The AVERAGE action with label avg-302 calculates the following quantities:| Quantity | Type | Description |
| avg-302 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights302 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-302: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights302 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-302: AVERAGE ARG=vol LOGWEIGHTS=weights,weights302 CLEAR=10000
avg-302_wsumThe COMBINE action with label avg-302_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-302_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights302 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-302_weightThe CUSTOM action with label avg-302_weight calculates the following quantities:| Quantity | Type | Description |
| avg-302_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-302_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-302_denomThe ACCUMULATE action with label avg-302_denom calculates the following quantities:| Quantity | Type | Description |
| avg-302_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-302_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-302_prodThe CUSTOM action with label avg-302_prod calculates the following quantities:| Quantity | Type | Description |
| avg-302_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-302_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-302_numerThe ACCUMULATE action with label avg-302_numer calculates the following quantities:| Quantity | Type | Description |
| avg-302_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-302_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-302The CUSTOM action with label avg-302 calculates the following quantities:| Quantity | Type | Description |
| avg-302 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-302_numer,avg-302_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-302The AVERAGE action with label avg2-302 calculates the following quantities:| Quantity | Type | Description |
| avg2-302 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights302 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-302: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights302 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-302: AVERAGE ARG=energy LOGWEIGHTS=weights,weights302 CLEAR=10000
avg2-302_wsumThe COMBINE action with label avg2-302_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-302_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights302 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-302_weightThe CUSTOM action with label avg2-302_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-302_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-302_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-302_denomThe ACCUMULATE action with label avg2-302_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-302_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-302_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-302_prodThe CUSTOM action with label avg2-302_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-302_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-302_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-302_numerThe ACCUMULATE action with label avg2-302_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-302_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-302_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-302The CUSTOM action with label avg2-302 calculates the following quantities:| Quantity | Type | Description |
| avg2-302 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-302_numer,avg2-302_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-302,avg2-302 FILEthe name of the file on which to output these quantities=COLVAR302 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights304The REWEIGHT_TEMP_PRESS action with label weights304 calculates the following quantities:| Quantity | Type | Description |
| weights304 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=304 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-304The AVERAGE action with label avg-304 calculates the following quantities:| Quantity | Type | Description |
| avg-304 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights304 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-304: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights304 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-304: AVERAGE ARG=vol LOGWEIGHTS=weights,weights304 CLEAR=10000
avg-304_wsumThe COMBINE action with label avg-304_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-304_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights304 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-304_weightThe CUSTOM action with label avg-304_weight calculates the following quantities:| Quantity | Type | Description |
| avg-304_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-304_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-304_denomThe ACCUMULATE action with label avg-304_denom calculates the following quantities:| Quantity | Type | Description |
| avg-304_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-304_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-304_prodThe CUSTOM action with label avg-304_prod calculates the following quantities:| Quantity | Type | Description |
| avg-304_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-304_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-304_numerThe ACCUMULATE action with label avg-304_numer calculates the following quantities:| Quantity | Type | Description |
| avg-304_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-304_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-304The CUSTOM action with label avg-304 calculates the following quantities:| Quantity | Type | Description |
| avg-304 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-304_numer,avg-304_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-304The AVERAGE action with label avg2-304 calculates the following quantities:| Quantity | Type | Description |
| avg2-304 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights304 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-304: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights304 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-304: AVERAGE ARG=energy LOGWEIGHTS=weights,weights304 CLEAR=10000
avg2-304_wsumThe COMBINE action with label avg2-304_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-304_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights304 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-304_weightThe CUSTOM action with label avg2-304_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-304_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-304_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-304_denomThe ACCUMULATE action with label avg2-304_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-304_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-304_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-304_prodThe CUSTOM action with label avg2-304_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-304_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-304_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-304_numerThe ACCUMULATE action with label avg2-304_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-304_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-304_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-304The CUSTOM action with label avg2-304 calculates the following quantities:| Quantity | Type | Description |
| avg2-304 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-304_numer,avg2-304_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-304,avg2-304 FILEthe name of the file on which to output these quantities=COLVAR304 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights306The REWEIGHT_TEMP_PRESS action with label weights306 calculates the following quantities:| Quantity | Type | Description |
| weights306 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=306 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-306The AVERAGE action with label avg-306 calculates the following quantities:| Quantity | Type | Description |
| avg-306 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights306 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-306: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights306 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-306: AVERAGE ARG=vol LOGWEIGHTS=weights,weights306 CLEAR=10000
avg-306_wsumThe COMBINE action with label avg-306_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-306_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights306 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-306_weightThe CUSTOM action with label avg-306_weight calculates the following quantities:| Quantity | Type | Description |
| avg-306_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-306_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-306_denomThe ACCUMULATE action with label avg-306_denom calculates the following quantities:| Quantity | Type | Description |
| avg-306_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-306_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-306_prodThe CUSTOM action with label avg-306_prod calculates the following quantities:| Quantity | Type | Description |
| avg-306_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-306_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-306_numerThe ACCUMULATE action with label avg-306_numer calculates the following quantities:| Quantity | Type | Description |
| avg-306_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-306_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-306The CUSTOM action with label avg-306 calculates the following quantities:| Quantity | Type | Description |
| avg-306 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-306_numer,avg-306_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-306The AVERAGE action with label avg2-306 calculates the following quantities:| Quantity | Type | Description |
| avg2-306 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights306 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-306: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights306 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-306: AVERAGE ARG=energy LOGWEIGHTS=weights,weights306 CLEAR=10000
avg2-306_wsumThe COMBINE action with label avg2-306_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-306_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights306 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-306_weightThe CUSTOM action with label avg2-306_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-306_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-306_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-306_denomThe ACCUMULATE action with label avg2-306_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-306_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-306_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-306_prodThe CUSTOM action with label avg2-306_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-306_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-306_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-306_numerThe ACCUMULATE action with label avg2-306_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-306_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-306_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-306The CUSTOM action with label avg2-306 calculates the following quantities:| Quantity | Type | Description |
| avg2-306 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-306_numer,avg2-306_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-306,avg2-306 FILEthe name of the file on which to output these quantities=COLVAR306 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights308The REWEIGHT_TEMP_PRESS action with label weights308 calculates the following quantities:| Quantity | Type | Description |
| weights308 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=308 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-308The AVERAGE action with label avg-308 calculates the following quantities:| Quantity | Type | Description |
| avg-308 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights308 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-308: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights308 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-308: AVERAGE ARG=vol LOGWEIGHTS=weights,weights308 CLEAR=10000
avg-308_wsumThe COMBINE action with label avg-308_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-308_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights308 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-308_weightThe CUSTOM action with label avg-308_weight calculates the following quantities:| Quantity | Type | Description |
| avg-308_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-308_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-308_denomThe ACCUMULATE action with label avg-308_denom calculates the following quantities:| Quantity | Type | Description |
| avg-308_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-308_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-308_prodThe CUSTOM action with label avg-308_prod calculates the following quantities:| Quantity | Type | Description |
| avg-308_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-308_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-308_numerThe ACCUMULATE action with label avg-308_numer calculates the following quantities:| Quantity | Type | Description |
| avg-308_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-308_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-308The CUSTOM action with label avg-308 calculates the following quantities:| Quantity | Type | Description |
| avg-308 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-308_numer,avg-308_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-308The AVERAGE action with label avg2-308 calculates the following quantities:| Quantity | Type | Description |
| avg2-308 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights308 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-308: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights308 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-308: AVERAGE ARG=energy LOGWEIGHTS=weights,weights308 CLEAR=10000
avg2-308_wsumThe COMBINE action with label avg2-308_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-308_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights308 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-308_weightThe CUSTOM action with label avg2-308_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-308_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-308_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-308_denomThe ACCUMULATE action with label avg2-308_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-308_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-308_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-308_prodThe CUSTOM action with label avg2-308_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-308_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-308_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-308_numerThe ACCUMULATE action with label avg2-308_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-308_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-308_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-308The CUSTOM action with label avg2-308 calculates the following quantities:| Quantity | Type | Description |
| avg2-308 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-308_numer,avg2-308_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-308,avg2-308 FILEthe name of the file on which to output these quantities=COLVAR308 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights310The REWEIGHT_TEMP_PRESS action with label weights310 calculates the following quantities:| Quantity | Type | Description |
| weights310 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=310 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-310The AVERAGE action with label avg-310 calculates the following quantities:| Quantity | Type | Description |
| avg-310 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights310 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-310: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights310 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-310: AVERAGE ARG=vol LOGWEIGHTS=weights,weights310 CLEAR=10000
avg-310_wsumThe COMBINE action with label avg-310_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-310_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights310 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-310_weightThe CUSTOM action with label avg-310_weight calculates the following quantities:| Quantity | Type | Description |
| avg-310_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-310_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-310_denomThe ACCUMULATE action with label avg-310_denom calculates the following quantities:| Quantity | Type | Description |
| avg-310_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-310_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-310_prodThe CUSTOM action with label avg-310_prod calculates the following quantities:| Quantity | Type | Description |
| avg-310_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-310_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-310_numerThe ACCUMULATE action with label avg-310_numer calculates the following quantities:| Quantity | Type | Description |
| avg-310_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-310_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-310The CUSTOM action with label avg-310 calculates the following quantities:| Quantity | Type | Description |
| avg-310 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-310_numer,avg-310_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-310The AVERAGE action with label avg2-310 calculates the following quantities:| Quantity | Type | Description |
| avg2-310 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights310 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-310: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights310 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-310: AVERAGE ARG=energy LOGWEIGHTS=weights,weights310 CLEAR=10000
avg2-310_wsumThe COMBINE action with label avg2-310_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-310_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights310 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-310_weightThe CUSTOM action with label avg2-310_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-310_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-310_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-310_denomThe ACCUMULATE action with label avg2-310_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-310_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-310_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-310_prodThe CUSTOM action with label avg2-310_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-310_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-310_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-310_numerThe ACCUMULATE action with label avg2-310_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-310_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-310_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-310The CUSTOM action with label avg2-310 calculates the following quantities:| Quantity | Type | Description |
| avg2-310 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-310_numer,avg2-310_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-310,avg2-310 FILEthe name of the file on which to output these quantities=COLVAR310 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights312The REWEIGHT_TEMP_PRESS action with label weights312 calculates the following quantities:| Quantity | Type | Description |
| weights312 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=312 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-312The AVERAGE action with label avg-312 calculates the following quantities:| Quantity | Type | Description |
| avg-312 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights312 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-312: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights312 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-312: AVERAGE ARG=vol LOGWEIGHTS=weights,weights312 CLEAR=10000
avg-312_wsumThe COMBINE action with label avg-312_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-312_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights312 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-312_weightThe CUSTOM action with label avg-312_weight calculates the following quantities:| Quantity | Type | Description |
| avg-312_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-312_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-312_denomThe ACCUMULATE action with label avg-312_denom calculates the following quantities:| Quantity | Type | Description |
| avg-312_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-312_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-312_prodThe CUSTOM action with label avg-312_prod calculates the following quantities:| Quantity | Type | Description |
| avg-312_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-312_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-312_numerThe ACCUMULATE action with label avg-312_numer calculates the following quantities:| Quantity | Type | Description |
| avg-312_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-312_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-312The CUSTOM action with label avg-312 calculates the following quantities:| Quantity | Type | Description |
| avg-312 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-312_numer,avg-312_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-312The AVERAGE action with label avg2-312 calculates the following quantities:| Quantity | Type | Description |
| avg2-312 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights312 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-312: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights312 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-312: AVERAGE ARG=energy LOGWEIGHTS=weights,weights312 CLEAR=10000
avg2-312_wsumThe COMBINE action with label avg2-312_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-312_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights312 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-312_weightThe CUSTOM action with label avg2-312_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-312_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-312_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-312_denomThe ACCUMULATE action with label avg2-312_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-312_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-312_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-312_prodThe CUSTOM action with label avg2-312_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-312_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-312_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-312_numerThe ACCUMULATE action with label avg2-312_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-312_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-312_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-312The CUSTOM action with label avg2-312 calculates the following quantities:| Quantity | Type | Description |
| avg2-312 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-312_numer,avg2-312_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-312,avg2-312 FILEthe name of the file on which to output these quantities=COLVAR312 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights314The REWEIGHT_TEMP_PRESS action with label weights314 calculates the following quantities:| Quantity | Type | Description |
| weights314 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=314 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-314The AVERAGE action with label avg-314 calculates the following quantities:| Quantity | Type | Description |
| avg-314 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights314 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-314: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights314 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-314: AVERAGE ARG=vol LOGWEIGHTS=weights,weights314 CLEAR=10000
avg-314_wsumThe COMBINE action with label avg-314_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-314_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights314 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-314_weightThe CUSTOM action with label avg-314_weight calculates the following quantities:| Quantity | Type | Description |
| avg-314_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-314_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-314_denomThe ACCUMULATE action with label avg-314_denom calculates the following quantities:| Quantity | Type | Description |
| avg-314_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-314_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-314_prodThe CUSTOM action with label avg-314_prod calculates the following quantities:| Quantity | Type | Description |
| avg-314_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-314_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-314_numerThe ACCUMULATE action with label avg-314_numer calculates the following quantities:| Quantity | Type | Description |
| avg-314_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-314_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-314The CUSTOM action with label avg-314 calculates the following quantities:| Quantity | Type | Description |
| avg-314 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-314_numer,avg-314_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-314The AVERAGE action with label avg2-314 calculates the following quantities:| Quantity | Type | Description |
| avg2-314 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights314 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-314: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights314 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-314: AVERAGE ARG=energy LOGWEIGHTS=weights,weights314 CLEAR=10000
avg2-314_wsumThe COMBINE action with label avg2-314_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-314_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights314 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-314_weightThe CUSTOM action with label avg2-314_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-314_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-314_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-314_denomThe ACCUMULATE action with label avg2-314_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-314_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-314_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-314_prodThe CUSTOM action with label avg2-314_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-314_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-314_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-314_numerThe ACCUMULATE action with label avg2-314_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-314_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-314_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-314The CUSTOM action with label avg2-314 calculates the following quantities:| Quantity | Type | Description |
| avg2-314 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-314_numer,avg2-314_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-314,avg2-314 FILEthe name of the file on which to output these quantities=COLVAR314 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights316The REWEIGHT_TEMP_PRESS action with label weights316 calculates the following quantities:| Quantity | Type | Description |
| weights316 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=316 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-316The AVERAGE action with label avg-316 calculates the following quantities:| Quantity | Type | Description |
| avg-316 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights316 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-316: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights316 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-316: AVERAGE ARG=vol LOGWEIGHTS=weights,weights316 CLEAR=10000
avg-316_wsumThe COMBINE action with label avg-316_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-316_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights316 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-316_weightThe CUSTOM action with label avg-316_weight calculates the following quantities:| Quantity | Type | Description |
| avg-316_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-316_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-316_denomThe ACCUMULATE action with label avg-316_denom calculates the following quantities:| Quantity | Type | Description |
| avg-316_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-316_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-316_prodThe CUSTOM action with label avg-316_prod calculates the following quantities:| Quantity | Type | Description |
| avg-316_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-316_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-316_numerThe ACCUMULATE action with label avg-316_numer calculates the following quantities:| Quantity | Type | Description |
| avg-316_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-316_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-316The CUSTOM action with label avg-316 calculates the following quantities:| Quantity | Type | Description |
| avg-316 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-316_numer,avg-316_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-316The AVERAGE action with label avg2-316 calculates the following quantities:| Quantity | Type | Description |
| avg2-316 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights316 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-316: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights316 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-316: AVERAGE ARG=energy LOGWEIGHTS=weights,weights316 CLEAR=10000
avg2-316_wsumThe COMBINE action with label avg2-316_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-316_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights316 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-316_weightThe CUSTOM action with label avg2-316_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-316_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-316_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-316_denomThe ACCUMULATE action with label avg2-316_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-316_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-316_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-316_prodThe CUSTOM action with label avg2-316_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-316_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-316_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-316_numerThe ACCUMULATE action with label avg2-316_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-316_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-316_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-316The CUSTOM action with label avg2-316 calculates the following quantities:| Quantity | Type | Description |
| avg2-316 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-316_numer,avg2-316_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-316,avg2-316 FILEthe name of the file on which to output these quantities=COLVAR316 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights318The REWEIGHT_TEMP_PRESS action with label weights318 calculates the following quantities:| Quantity | Type | Description |
| weights318 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=318 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-318The AVERAGE action with label avg-318 calculates the following quantities:| Quantity | Type | Description |
| avg-318 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights318 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-318: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights318 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-318: AVERAGE ARG=vol LOGWEIGHTS=weights,weights318 CLEAR=10000
avg-318_wsumThe COMBINE action with label avg-318_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-318_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights318 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-318_weightThe CUSTOM action with label avg-318_weight calculates the following quantities:| Quantity | Type | Description |
| avg-318_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-318_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-318_denomThe ACCUMULATE action with label avg-318_denom calculates the following quantities:| Quantity | Type | Description |
| avg-318_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-318_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-318_prodThe CUSTOM action with label avg-318_prod calculates the following quantities:| Quantity | Type | Description |
| avg-318_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-318_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-318_numerThe ACCUMULATE action with label avg-318_numer calculates the following quantities:| Quantity | Type | Description |
| avg-318_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-318_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-318The CUSTOM action with label avg-318 calculates the following quantities:| Quantity | Type | Description |
| avg-318 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-318_numer,avg-318_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-318The AVERAGE action with label avg2-318 calculates the following quantities:| Quantity | Type | Description |
| avg2-318 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights318 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-318: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights318 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-318: AVERAGE ARG=energy LOGWEIGHTS=weights,weights318 CLEAR=10000
avg2-318_wsumThe COMBINE action with label avg2-318_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-318_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights318 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-318_weightThe CUSTOM action with label avg2-318_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-318_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-318_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-318_denomThe ACCUMULATE action with label avg2-318_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-318_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-318_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-318_prodThe CUSTOM action with label avg2-318_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-318_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-318_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-318_numerThe ACCUMULATE action with label avg2-318_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-318_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-318_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-318The CUSTOM action with label avg2-318 calculates the following quantities:| Quantity | Type | Description |
| avg2-318 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-318_numer,avg2-318_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-318,avg2-318 FILEthe name of the file on which to output these quantities=COLVAR318 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights320The REWEIGHT_TEMP_PRESS action with label weights320 calculates the following quantities:| Quantity | Type | Description |
| weights320 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=320 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-320The AVERAGE action with label avg-320 calculates the following quantities:| Quantity | Type | Description |
| avg-320 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights320 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-320: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights320 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-320: AVERAGE ARG=vol LOGWEIGHTS=weights,weights320 CLEAR=10000
avg-320_wsumThe COMBINE action with label avg-320_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-320_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights320 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-320_weightThe CUSTOM action with label avg-320_weight calculates the following quantities:| Quantity | Type | Description |
| avg-320_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-320_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-320_denomThe ACCUMULATE action with label avg-320_denom calculates the following quantities:| Quantity | Type | Description |
| avg-320_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-320_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-320_prodThe CUSTOM action with label avg-320_prod calculates the following quantities:| Quantity | Type | Description |
| avg-320_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-320_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-320_numerThe ACCUMULATE action with label avg-320_numer calculates the following quantities:| Quantity | Type | Description |
| avg-320_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-320_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-320The CUSTOM action with label avg-320 calculates the following quantities:| Quantity | Type | Description |
| avg-320 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-320_numer,avg-320_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-320The AVERAGE action with label avg2-320 calculates the following quantities:| Quantity | Type | Description |
| avg2-320 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights320 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-320: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights320 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-320: AVERAGE ARG=energy LOGWEIGHTS=weights,weights320 CLEAR=10000
avg2-320_wsumThe COMBINE action with label avg2-320_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-320_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights320 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-320_weightThe CUSTOM action with label avg2-320_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-320_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-320_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-320_denomThe ACCUMULATE action with label avg2-320_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-320_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-320_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-320_prodThe CUSTOM action with label avg2-320_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-320_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-320_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-320_numerThe ACCUMULATE action with label avg2-320_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-320_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-320_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-320The CUSTOM action with label avg2-320 calculates the following quantities:| Quantity | Type | Description |
| avg2-320 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-320_numer,avg2-320_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-320,avg2-320 FILEthe name of the file on which to output these quantities=COLVAR320 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights322The REWEIGHT_TEMP_PRESS action with label weights322 calculates the following quantities:| Quantity | Type | Description |
| weights322 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=322 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-322The AVERAGE action with label avg-322 calculates the following quantities:| Quantity | Type | Description |
| avg-322 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights322 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-322: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights322 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-322: AVERAGE ARG=vol LOGWEIGHTS=weights,weights322 CLEAR=10000
avg-322_wsumThe COMBINE action with label avg-322_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-322_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights322 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-322_weightThe CUSTOM action with label avg-322_weight calculates the following quantities:| Quantity | Type | Description |
| avg-322_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-322_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-322_denomThe ACCUMULATE action with label avg-322_denom calculates the following quantities:| Quantity | Type | Description |
| avg-322_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-322_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-322_prodThe CUSTOM action with label avg-322_prod calculates the following quantities:| Quantity | Type | Description |
| avg-322_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-322_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-322_numerThe ACCUMULATE action with label avg-322_numer calculates the following quantities:| Quantity | Type | Description |
| avg-322_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-322_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-322The CUSTOM action with label avg-322 calculates the following quantities:| Quantity | Type | Description |
| avg-322 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-322_numer,avg-322_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-322The AVERAGE action with label avg2-322 calculates the following quantities:| Quantity | Type | Description |
| avg2-322 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights322 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-322: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights322 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-322: AVERAGE ARG=energy LOGWEIGHTS=weights,weights322 CLEAR=10000
avg2-322_wsumThe COMBINE action with label avg2-322_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-322_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights322 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-322_weightThe CUSTOM action with label avg2-322_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-322_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-322_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-322_denomThe ACCUMULATE action with label avg2-322_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-322_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-322_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-322_prodThe CUSTOM action with label avg2-322_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-322_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-322_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-322_numerThe ACCUMULATE action with label avg2-322_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-322_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-322_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-322The CUSTOM action with label avg2-322 calculates the following quantities:| Quantity | Type | Description |
| avg2-322 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-322_numer,avg2-322_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-322,avg2-322 FILEthe name of the file on which to output these quantities=COLVAR322 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights324The REWEIGHT_TEMP_PRESS action with label weights324 calculates the following quantities:| Quantity | Type | Description |
| weights324 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=324 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-324The AVERAGE action with label avg-324 calculates the following quantities:| Quantity | Type | Description |
| avg-324 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights324 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-324: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights324 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-324: AVERAGE ARG=vol LOGWEIGHTS=weights,weights324 CLEAR=10000
avg-324_wsumThe COMBINE action with label avg-324_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-324_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights324 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-324_weightThe CUSTOM action with label avg-324_weight calculates the following quantities:| Quantity | Type | Description |
| avg-324_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-324_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-324_denomThe ACCUMULATE action with label avg-324_denom calculates the following quantities:| Quantity | Type | Description |
| avg-324_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-324_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-324_prodThe CUSTOM action with label avg-324_prod calculates the following quantities:| Quantity | Type | Description |
| avg-324_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-324_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-324_numerThe ACCUMULATE action with label avg-324_numer calculates the following quantities:| Quantity | Type | Description |
| avg-324_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-324_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-324The CUSTOM action with label avg-324 calculates the following quantities:| Quantity | Type | Description |
| avg-324 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-324_numer,avg-324_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-324The AVERAGE action with label avg2-324 calculates the following quantities:| Quantity | Type | Description |
| avg2-324 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights324 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-324: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights324 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-324: AVERAGE ARG=energy LOGWEIGHTS=weights,weights324 CLEAR=10000
avg2-324_wsumThe COMBINE action with label avg2-324_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-324_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights324 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-324_weightThe CUSTOM action with label avg2-324_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-324_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-324_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-324_denomThe ACCUMULATE action with label avg2-324_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-324_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-324_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-324_prodThe CUSTOM action with label avg2-324_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-324_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-324_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-324_numerThe ACCUMULATE action with label avg2-324_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-324_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-324_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-324The CUSTOM action with label avg2-324 calculates the following quantities:| Quantity | Type | Description |
| avg2-324 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-324_numer,avg2-324_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-324,avg2-324 FILEthe name of the file on which to output these quantities=COLVAR324 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights326The REWEIGHT_TEMP_PRESS action with label weights326 calculates the following quantities:| Quantity | Type | Description |
| weights326 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=326 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-326The AVERAGE action with label avg-326 calculates the following quantities:| Quantity | Type | Description |
| avg-326 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights326 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-326: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights326 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-326: AVERAGE ARG=vol LOGWEIGHTS=weights,weights326 CLEAR=10000
avg-326_wsumThe COMBINE action with label avg-326_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-326_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights326 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-326_weightThe CUSTOM action with label avg-326_weight calculates the following quantities:| Quantity | Type | Description |
| avg-326_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-326_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-326_denomThe ACCUMULATE action with label avg-326_denom calculates the following quantities:| Quantity | Type | Description |
| avg-326_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-326_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-326_prodThe CUSTOM action with label avg-326_prod calculates the following quantities:| Quantity | Type | Description |
| avg-326_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-326_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-326_numerThe ACCUMULATE action with label avg-326_numer calculates the following quantities:| Quantity | Type | Description |
| avg-326_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-326_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-326The CUSTOM action with label avg-326 calculates the following quantities:| Quantity | Type | Description |
| avg-326 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-326_numer,avg-326_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-326The AVERAGE action with label avg2-326 calculates the following quantities:| Quantity | Type | Description |
| avg2-326 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights326 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-326: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights326 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-326: AVERAGE ARG=energy LOGWEIGHTS=weights,weights326 CLEAR=10000
avg2-326_wsumThe COMBINE action with label avg2-326_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-326_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights326 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-326_weightThe CUSTOM action with label avg2-326_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-326_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-326_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-326_denomThe ACCUMULATE action with label avg2-326_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-326_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-326_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-326_prodThe CUSTOM action with label avg2-326_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-326_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-326_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-326_numerThe ACCUMULATE action with label avg2-326_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-326_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-326_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-326The CUSTOM action with label avg2-326 calculates the following quantities:| Quantity | Type | Description |
| avg2-326 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-326_numer,avg2-326_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-326,avg2-326 FILEthe name of the file on which to output these quantities=COLVAR326 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights328The REWEIGHT_TEMP_PRESS action with label weights328 calculates the following quantities:| Quantity | Type | Description |
| weights328 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=328 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-328The AVERAGE action with label avg-328 calculates the following quantities:| Quantity | Type | Description |
| avg-328 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights328 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-328: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights328 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-328: AVERAGE ARG=vol LOGWEIGHTS=weights,weights328 CLEAR=10000
avg-328_wsumThe COMBINE action with label avg-328_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-328_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights328 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-328_weightThe CUSTOM action with label avg-328_weight calculates the following quantities:| Quantity | Type | Description |
| avg-328_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-328_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-328_denomThe ACCUMULATE action with label avg-328_denom calculates the following quantities:| Quantity | Type | Description |
| avg-328_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-328_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-328_prodThe CUSTOM action with label avg-328_prod calculates the following quantities:| Quantity | Type | Description |
| avg-328_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-328_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-328_numerThe ACCUMULATE action with label avg-328_numer calculates the following quantities:| Quantity | Type | Description |
| avg-328_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-328_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-328The CUSTOM action with label avg-328 calculates the following quantities:| Quantity | Type | Description |
| avg-328 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-328_numer,avg-328_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-328The AVERAGE action with label avg2-328 calculates the following quantities:| Quantity | Type | Description |
| avg2-328 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights328 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-328: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights328 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-328: AVERAGE ARG=energy LOGWEIGHTS=weights,weights328 CLEAR=10000
avg2-328_wsumThe COMBINE action with label avg2-328_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-328_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights328 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-328_weightThe CUSTOM action with label avg2-328_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-328_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-328_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-328_denomThe ACCUMULATE action with label avg2-328_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-328_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-328_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-328_prodThe CUSTOM action with label avg2-328_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-328_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-328_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-328_numerThe ACCUMULATE action with label avg2-328_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-328_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-328_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-328The CUSTOM action with label avg2-328 calculates the following quantities:| Quantity | Type | Description |
| avg2-328 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-328_numer,avg2-328_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-328,avg2-328 FILEthe name of the file on which to output these quantities=COLVAR328 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights330The REWEIGHT_TEMP_PRESS action with label weights330 calculates the following quantities:| Quantity | Type | Description |
| weights330 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=330 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-330The AVERAGE action with label avg-330 calculates the following quantities:| Quantity | Type | Description |
| avg-330 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights330 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-330: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights330 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-330: AVERAGE ARG=vol LOGWEIGHTS=weights,weights330 CLEAR=10000
avg-330_wsumThe COMBINE action with label avg-330_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-330_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights330 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-330_weightThe CUSTOM action with label avg-330_weight calculates the following quantities:| Quantity | Type | Description |
| avg-330_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-330_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-330_denomThe ACCUMULATE action with label avg-330_denom calculates the following quantities:| Quantity | Type | Description |
| avg-330_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-330_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-330_prodThe CUSTOM action with label avg-330_prod calculates the following quantities:| Quantity | Type | Description |
| avg-330_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-330_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-330_numerThe ACCUMULATE action with label avg-330_numer calculates the following quantities:| Quantity | Type | Description |
| avg-330_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-330_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-330The CUSTOM action with label avg-330 calculates the following quantities:| Quantity | Type | Description |
| avg-330 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-330_numer,avg-330_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-330The AVERAGE action with label avg2-330 calculates the following quantities:| Quantity | Type | Description |
| avg2-330 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights330 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-330: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights330 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-330: AVERAGE ARG=energy LOGWEIGHTS=weights,weights330 CLEAR=10000
avg2-330_wsumThe COMBINE action with label avg2-330_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-330_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights330 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-330_weightThe CUSTOM action with label avg2-330_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-330_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-330_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-330_denomThe ACCUMULATE action with label avg2-330_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-330_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-330_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-330_prodThe CUSTOM action with label avg2-330_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-330_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-330_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-330_numerThe ACCUMULATE action with label avg2-330_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-330_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-330_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-330The CUSTOM action with label avg2-330 calculates the following quantities:| Quantity | Type | Description |
| avg2-330 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-330_numer,avg2-330_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-330,avg2-330 FILEthe name of the file on which to output these quantities=COLVAR330 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights332The REWEIGHT_TEMP_PRESS action with label weights332 calculates the following quantities:| Quantity | Type | Description |
| weights332 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=332 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-332The AVERAGE action with label avg-332 calculates the following quantities:| Quantity | Type | Description |
| avg-332 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights332 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-332: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights332 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-332: AVERAGE ARG=vol LOGWEIGHTS=weights,weights332 CLEAR=10000
avg-332_wsumThe COMBINE action with label avg-332_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-332_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights332 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-332_weightThe CUSTOM action with label avg-332_weight calculates the following quantities:| Quantity | Type | Description |
| avg-332_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-332_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-332_denomThe ACCUMULATE action with label avg-332_denom calculates the following quantities:| Quantity | Type | Description |
| avg-332_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-332_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-332_prodThe CUSTOM action with label avg-332_prod calculates the following quantities:| Quantity | Type | Description |
| avg-332_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-332_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-332_numerThe ACCUMULATE action with label avg-332_numer calculates the following quantities:| Quantity | Type | Description |
| avg-332_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-332_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-332The CUSTOM action with label avg-332 calculates the following quantities:| Quantity | Type | Description |
| avg-332 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-332_numer,avg-332_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-332The AVERAGE action with label avg2-332 calculates the following quantities:| Quantity | Type | Description |
| avg2-332 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights332 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-332: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights332 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-332: AVERAGE ARG=energy LOGWEIGHTS=weights,weights332 CLEAR=10000
avg2-332_wsumThe COMBINE action with label avg2-332_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-332_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights332 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-332_weightThe CUSTOM action with label avg2-332_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-332_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-332_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-332_denomThe ACCUMULATE action with label avg2-332_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-332_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-332_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-332_prodThe CUSTOM action with label avg2-332_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-332_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-332_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-332_numerThe ACCUMULATE action with label avg2-332_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-332_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-332_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-332The CUSTOM action with label avg2-332 calculates the following quantities:| Quantity | Type | Description |
| avg2-332 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-332_numer,avg2-332_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-332,avg2-332 FILEthe name of the file on which to output these quantities=COLVAR332 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights334The REWEIGHT_TEMP_PRESS action with label weights334 calculates the following quantities:| Quantity | Type | Description |
| weights334 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=334 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-334The AVERAGE action with label avg-334 calculates the following quantities:| Quantity | Type | Description |
| avg-334 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights334 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-334: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights334 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-334: AVERAGE ARG=vol LOGWEIGHTS=weights,weights334 CLEAR=10000
avg-334_wsumThe COMBINE action with label avg-334_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-334_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights334 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-334_weightThe CUSTOM action with label avg-334_weight calculates the following quantities:| Quantity | Type | Description |
| avg-334_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-334_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-334_denomThe ACCUMULATE action with label avg-334_denom calculates the following quantities:| Quantity | Type | Description |
| avg-334_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-334_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-334_prodThe CUSTOM action with label avg-334_prod calculates the following quantities:| Quantity | Type | Description |
| avg-334_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-334_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-334_numerThe ACCUMULATE action with label avg-334_numer calculates the following quantities:| Quantity | Type | Description |
| avg-334_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-334_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-334The CUSTOM action with label avg-334 calculates the following quantities:| Quantity | Type | Description |
| avg-334 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-334_numer,avg-334_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-334The AVERAGE action with label avg2-334 calculates the following quantities:| Quantity | Type | Description |
| avg2-334 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights334 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-334: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights334 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-334: AVERAGE ARG=energy LOGWEIGHTS=weights,weights334 CLEAR=10000
avg2-334_wsumThe COMBINE action with label avg2-334_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-334_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights334 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-334_weightThe CUSTOM action with label avg2-334_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-334_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-334_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-334_denomThe ACCUMULATE action with label avg2-334_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-334_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-334_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-334_prodThe CUSTOM action with label avg2-334_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-334_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-334_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-334_numerThe ACCUMULATE action with label avg2-334_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-334_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-334_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-334The CUSTOM action with label avg2-334 calculates the following quantities:| Quantity | Type | Description |
| avg2-334 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-334_numer,avg2-334_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-334,avg2-334 FILEthe name of the file on which to output these quantities=COLVAR334 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights336The REWEIGHT_TEMP_PRESS action with label weights336 calculates the following quantities:| Quantity | Type | Description |
| weights336 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=336 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-336The AVERAGE action with label avg-336 calculates the following quantities:| Quantity | Type | Description |
| avg-336 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights336 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-336: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights336 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-336: AVERAGE ARG=vol LOGWEIGHTS=weights,weights336 CLEAR=10000
avg-336_wsumThe COMBINE action with label avg-336_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-336_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights336 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-336_weightThe CUSTOM action with label avg-336_weight calculates the following quantities:| Quantity | Type | Description |
| avg-336_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-336_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-336_denomThe ACCUMULATE action with label avg-336_denom calculates the following quantities:| Quantity | Type | Description |
| avg-336_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-336_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-336_prodThe CUSTOM action with label avg-336_prod calculates the following quantities:| Quantity | Type | Description |
| avg-336_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-336_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-336_numerThe ACCUMULATE action with label avg-336_numer calculates the following quantities:| Quantity | Type | Description |
| avg-336_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-336_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-336The CUSTOM action with label avg-336 calculates the following quantities:| Quantity | Type | Description |
| avg-336 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-336_numer,avg-336_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-336The AVERAGE action with label avg2-336 calculates the following quantities:| Quantity | Type | Description |
| avg2-336 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights336 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-336: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights336 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-336: AVERAGE ARG=energy LOGWEIGHTS=weights,weights336 CLEAR=10000
avg2-336_wsumThe COMBINE action with label avg2-336_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-336_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights336 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-336_weightThe CUSTOM action with label avg2-336_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-336_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-336_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-336_denomThe ACCUMULATE action with label avg2-336_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-336_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-336_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-336_prodThe CUSTOM action with label avg2-336_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-336_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-336_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-336_numerThe ACCUMULATE action with label avg2-336_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-336_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-336_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-336The CUSTOM action with label avg2-336 calculates the following quantities:| Quantity | Type | Description |
| avg2-336 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-336_numer,avg2-336_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-336,avg2-336 FILEthe name of the file on which to output these quantities=COLVAR336 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights338The REWEIGHT_TEMP_PRESS action with label weights338 calculates the following quantities:| Quantity | Type | Description |
| weights338 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=338 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-338The AVERAGE action with label avg-338 calculates the following quantities:| Quantity | Type | Description |
| avg-338 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights338 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-338: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights338 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-338: AVERAGE ARG=vol LOGWEIGHTS=weights,weights338 CLEAR=10000
avg-338_wsumThe COMBINE action with label avg-338_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-338_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights338 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-338_weightThe CUSTOM action with label avg-338_weight calculates the following quantities:| Quantity | Type | Description |
| avg-338_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-338_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-338_denomThe ACCUMULATE action with label avg-338_denom calculates the following quantities:| Quantity | Type | Description |
| avg-338_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-338_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-338_prodThe CUSTOM action with label avg-338_prod calculates the following quantities:| Quantity | Type | Description |
| avg-338_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-338_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-338_numerThe ACCUMULATE action with label avg-338_numer calculates the following quantities:| Quantity | Type | Description |
| avg-338_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-338_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-338The CUSTOM action with label avg-338 calculates the following quantities:| Quantity | Type | Description |
| avg-338 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-338_numer,avg-338_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-338The AVERAGE action with label avg2-338 calculates the following quantities:| Quantity | Type | Description |
| avg2-338 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights338 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-338: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights338 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-338: AVERAGE ARG=energy LOGWEIGHTS=weights,weights338 CLEAR=10000
avg2-338_wsumThe COMBINE action with label avg2-338_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-338_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights338 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-338_weightThe CUSTOM action with label avg2-338_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-338_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-338_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-338_denomThe ACCUMULATE action with label avg2-338_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-338_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-338_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-338_prodThe CUSTOM action with label avg2-338_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-338_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-338_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-338_numerThe ACCUMULATE action with label avg2-338_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-338_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-338_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-338The CUSTOM action with label avg2-338 calculates the following quantities:| Quantity | Type | Description |
| avg2-338 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-338_numer,avg2-338_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-338,avg2-338 FILEthe name of the file on which to output these quantities=COLVAR338 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights340The REWEIGHT_TEMP_PRESS action with label weights340 calculates the following quantities:| Quantity | Type | Description |
| weights340 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=340 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-340The AVERAGE action with label avg-340 calculates the following quantities:| Quantity | Type | Description |
| avg-340 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights340 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-340: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights340 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-340: AVERAGE ARG=vol LOGWEIGHTS=weights,weights340 CLEAR=10000
avg-340_wsumThe COMBINE action with label avg-340_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-340_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights340 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-340_weightThe CUSTOM action with label avg-340_weight calculates the following quantities:| Quantity | Type | Description |
| avg-340_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-340_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-340_denomThe ACCUMULATE action with label avg-340_denom calculates the following quantities:| Quantity | Type | Description |
| avg-340_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-340_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-340_prodThe CUSTOM action with label avg-340_prod calculates the following quantities:| Quantity | Type | Description |
| avg-340_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-340_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-340_numerThe ACCUMULATE action with label avg-340_numer calculates the following quantities:| Quantity | Type | Description |
| avg-340_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-340_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-340The CUSTOM action with label avg-340 calculates the following quantities:| Quantity | Type | Description |
| avg-340 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-340_numer,avg-340_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-340The AVERAGE action with label avg2-340 calculates the following quantities:| Quantity | Type | Description |
| avg2-340 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights340 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-340: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights340 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-340: AVERAGE ARG=energy LOGWEIGHTS=weights,weights340 CLEAR=10000
avg2-340_wsumThe COMBINE action with label avg2-340_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-340_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights340 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-340_weightThe CUSTOM action with label avg2-340_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-340_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-340_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-340_denomThe ACCUMULATE action with label avg2-340_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-340_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-340_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-340_prodThe CUSTOM action with label avg2-340_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-340_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-340_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-340_numerThe ACCUMULATE action with label avg2-340_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-340_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-340_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-340The CUSTOM action with label avg2-340 calculates the following quantities:| Quantity | Type | Description |
| avg2-340 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-340_numer,avg2-340_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-340,avg2-340 FILEthe name of the file on which to output these quantities=COLVAR340 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights342The REWEIGHT_TEMP_PRESS action with label weights342 calculates the following quantities:| Quantity | Type | Description |
| weights342 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=342 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-342The AVERAGE action with label avg-342 calculates the following quantities:| Quantity | Type | Description |
| avg-342 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights342 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-342: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights342 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-342: AVERAGE ARG=vol LOGWEIGHTS=weights,weights342 CLEAR=10000
avg-342_wsumThe COMBINE action with label avg-342_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-342_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights342 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-342_weightThe CUSTOM action with label avg-342_weight calculates the following quantities:| Quantity | Type | Description |
| avg-342_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-342_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-342_denomThe ACCUMULATE action with label avg-342_denom calculates the following quantities:| Quantity | Type | Description |
| avg-342_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-342_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-342_prodThe CUSTOM action with label avg-342_prod calculates the following quantities:| Quantity | Type | Description |
| avg-342_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-342_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-342_numerThe ACCUMULATE action with label avg-342_numer calculates the following quantities:| Quantity | Type | Description |
| avg-342_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-342_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-342The CUSTOM action with label avg-342 calculates the following quantities:| Quantity | Type | Description |
| avg-342 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-342_numer,avg-342_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-342The AVERAGE action with label avg2-342 calculates the following quantities:| Quantity | Type | Description |
| avg2-342 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights342 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-342: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights342 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-342: AVERAGE ARG=energy LOGWEIGHTS=weights,weights342 CLEAR=10000
avg2-342_wsumThe COMBINE action with label avg2-342_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-342_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights342 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-342_weightThe CUSTOM action with label avg2-342_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-342_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-342_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-342_denomThe ACCUMULATE action with label avg2-342_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-342_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-342_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-342_prodThe CUSTOM action with label avg2-342_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-342_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-342_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-342_numerThe ACCUMULATE action with label avg2-342_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-342_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-342_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-342The CUSTOM action with label avg2-342 calculates the following quantities:| Quantity | Type | Description |
| avg2-342 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-342_numer,avg2-342_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-342,avg2-342 FILEthe name of the file on which to output these quantities=COLVAR342 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights344The REWEIGHT_TEMP_PRESS action with label weights344 calculates the following quantities:| Quantity | Type | Description |
| weights344 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=344 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-344The AVERAGE action with label avg-344 calculates the following quantities:| Quantity | Type | Description |
| avg-344 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights344 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-344: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights344 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-344: AVERAGE ARG=vol LOGWEIGHTS=weights,weights344 CLEAR=10000
avg-344_wsumThe COMBINE action with label avg-344_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-344_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights344 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-344_weightThe CUSTOM action with label avg-344_weight calculates the following quantities:| Quantity | Type | Description |
| avg-344_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-344_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-344_denomThe ACCUMULATE action with label avg-344_denom calculates the following quantities:| Quantity | Type | Description |
| avg-344_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-344_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-344_prodThe CUSTOM action with label avg-344_prod calculates the following quantities:| Quantity | Type | Description |
| avg-344_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-344_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-344_numerThe ACCUMULATE action with label avg-344_numer calculates the following quantities:| Quantity | Type | Description |
| avg-344_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-344_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-344The CUSTOM action with label avg-344 calculates the following quantities:| Quantity | Type | Description |
| avg-344 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-344_numer,avg-344_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-344The AVERAGE action with label avg2-344 calculates the following quantities:| Quantity | Type | Description |
| avg2-344 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights344 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-344: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights344 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-344: AVERAGE ARG=energy LOGWEIGHTS=weights,weights344 CLEAR=10000
avg2-344_wsumThe COMBINE action with label avg2-344_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-344_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights344 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-344_weightThe CUSTOM action with label avg2-344_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-344_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-344_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-344_denomThe ACCUMULATE action with label avg2-344_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-344_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-344_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-344_prodThe CUSTOM action with label avg2-344_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-344_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-344_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-344_numerThe ACCUMULATE action with label avg2-344_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-344_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-344_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-344The CUSTOM action with label avg2-344 calculates the following quantities:| Quantity | Type | Description |
| avg2-344 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-344_numer,avg2-344_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-344,avg2-344 FILEthe name of the file on which to output these quantities=COLVAR344 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights346The REWEIGHT_TEMP_PRESS action with label weights346 calculates the following quantities:| Quantity | Type | Description |
| weights346 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=346 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-346The AVERAGE action with label avg-346 calculates the following quantities:| Quantity | Type | Description |
| avg-346 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights346 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-346: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights346 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-346: AVERAGE ARG=vol LOGWEIGHTS=weights,weights346 CLEAR=10000
avg-346_wsumThe COMBINE action with label avg-346_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-346_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights346 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-346_weightThe CUSTOM action with label avg-346_weight calculates the following quantities:| Quantity | Type | Description |
| avg-346_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-346_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-346_denomThe ACCUMULATE action with label avg-346_denom calculates the following quantities:| Quantity | Type | Description |
| avg-346_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-346_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-346_prodThe CUSTOM action with label avg-346_prod calculates the following quantities:| Quantity | Type | Description |
| avg-346_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-346_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-346_numerThe ACCUMULATE action with label avg-346_numer calculates the following quantities:| Quantity | Type | Description |
| avg-346_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-346_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-346The CUSTOM action with label avg-346 calculates the following quantities:| Quantity | Type | Description |
| avg-346 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-346_numer,avg-346_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-346The AVERAGE action with label avg2-346 calculates the following quantities:| Quantity | Type | Description |
| avg2-346 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights346 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-346: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights346 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-346: AVERAGE ARG=energy LOGWEIGHTS=weights,weights346 CLEAR=10000
avg2-346_wsumThe COMBINE action with label avg2-346_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-346_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights346 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-346_weightThe CUSTOM action with label avg2-346_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-346_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-346_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-346_denomThe ACCUMULATE action with label avg2-346_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-346_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-346_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-346_prodThe CUSTOM action with label avg2-346_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-346_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-346_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-346_numerThe ACCUMULATE action with label avg2-346_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-346_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-346_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-346The CUSTOM action with label avg2-346 calculates the following quantities:| Quantity | Type | Description |
| avg2-346 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-346_numer,avg2-346_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-346,avg2-346 FILEthe name of the file on which to output these quantities=COLVAR346 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights348The REWEIGHT_TEMP_PRESS action with label weights348 calculates the following quantities:| Quantity | Type | Description |
| weights348 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=348 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-348The AVERAGE action with label avg-348 calculates the following quantities:| Quantity | Type | Description |
| avg-348 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights348 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-348: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights348 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-348: AVERAGE ARG=vol LOGWEIGHTS=weights,weights348 CLEAR=10000
avg-348_wsumThe COMBINE action with label avg-348_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-348_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights348 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-348_weightThe CUSTOM action with label avg-348_weight calculates the following quantities:| Quantity | Type | Description |
| avg-348_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-348_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-348_denomThe ACCUMULATE action with label avg-348_denom calculates the following quantities:| Quantity | Type | Description |
| avg-348_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-348_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-348_prodThe CUSTOM action with label avg-348_prod calculates the following quantities:| Quantity | Type | Description |
| avg-348_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-348_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-348_numerThe ACCUMULATE action with label avg-348_numer calculates the following quantities:| Quantity | Type | Description |
| avg-348_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-348_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-348The CUSTOM action with label avg-348 calculates the following quantities:| Quantity | Type | Description |
| avg-348 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-348_numer,avg-348_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-348The AVERAGE action with label avg2-348 calculates the following quantities:| Quantity | Type | Description |
| avg2-348 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights348 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-348: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights348 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-348: AVERAGE ARG=energy LOGWEIGHTS=weights,weights348 CLEAR=10000
avg2-348_wsumThe COMBINE action with label avg2-348_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-348_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights348 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-348_weightThe CUSTOM action with label avg2-348_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-348_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-348_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-348_denomThe ACCUMULATE action with label avg2-348_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-348_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-348_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-348_prodThe CUSTOM action with label avg2-348_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-348_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-348_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-348_numerThe ACCUMULATE action with label avg2-348_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-348_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-348_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-348The CUSTOM action with label avg2-348 calculates the following quantities:| Quantity | Type | Description |
| avg2-348 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-348_numer,avg2-348_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-348,avg2-348 FILEthe name of the file on which to output these quantities=COLVAR348 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
weights350The REWEIGHT_TEMP_PRESS action with label weights350 calculates the following quantities:| Quantity | Type | Description |
| weights350 | scalar | the weight to use for this frame to determine its contribution at a different temperature/pressure |
: REWEIGHT_TEMP_PRESSCalculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details TEMPthe system temperature=300 PRESSUREThe system pressure=0.06022140857 REWEIGHT_TEMPReweighting temperature=350 REWEIGHT_PRESSUREReweighting pressure=60.22140857 ENERGYEnergy=renergy VOLUMEVolume=rvol
avg-350The AVERAGE action with label avg-350 calculates the following quantities:| Quantity | Type | Description |
| avg-350 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights350 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg-350: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=vol LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights350 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg-350: AVERAGE ARG=vol LOGWEIGHTS=weights,weights350 CLEAR=10000
avg-350_wsumThe COMBINE action with label avg-350_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-350_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights350 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-350_weightThe CUSTOM action with label avg-350_weight calculates the following quantities:| Quantity | Type | Description |
| avg-350_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-350_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-350_denomThe ACCUMULATE action with label avg-350_denom calculates the following quantities:| Quantity | Type | Description |
| avg-350_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-350_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-350_prodThe CUSTOM action with label avg-350_prod calculates the following quantities:| Quantity | Type | Description |
| avg-350_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol,avg-350_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-350_numerThe ACCUMULATE action with label avg-350_numer calculates the following quantities:| Quantity | Type | Description |
| avg-350_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg-350_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg-350The CUSTOM action with label avg-350 calculates the following quantities:| Quantity | Type | Description |
| avg-350 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-350_numer,avg-350_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- avg2-350The AVERAGE action with label avg2-350 calculates the following quantities:| Quantity | Type | Description |
| avg2-350 | scalar | the value of the average |
: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights350 CLEAR the frequency with whihc to clear the data that is being averaged=10000
avg2-350: AVERAGECalculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details ARGthe quantity that is being averaged=energy LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights,weights350 CLEAR the frequency with whihc to clear the data that is being averaged=10000 STRIDE the frequency with which to store data for averaging=1
# avg2-350: AVERAGE ARG=energy LOGWEIGHTS=weights,weights350 CLEAR=10000
avg2-350_wsumThe COMBINE action with label avg2-350_wsum calculates the following quantities:| Quantity | Type | Description |
| avg2-350_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights350 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-350_weightThe CUSTOM action with label avg2-350_weight calculates the following quantities:| Quantity | Type | Description |
| avg2-350_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-350_wsum FUNCthe function you wish to evaluate=exp(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-350_denomThe ACCUMULATE action with label avg2-350_denom calculates the following quantities:| Quantity | Type | Description |
| avg2-350_denom | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-350_weight STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-350_prodThe CUSTOM action with label avg2-350_prod calculates the following quantities:| Quantity | Type | Description |
| avg2-350_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg2-350_weight FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg2-350_numerThe ACCUMULATE action with label avg2-350_numer calculates the following quantities:| Quantity | Type | Description |
| avg2-350_numer | scalar | a sum calculated from the time series of the input quantity |
: ACCUMULATESum the elements of this value over the course of the trajectory More details ARGthe label of the argument that is being added to on each timestep=avg2-350_prod STRIDE the frequency with which the data should be collected and added to the quantity being averaged=1 CLEAR the frequency with which to clear all the accumulated data=10000
avg2-350The CUSTOM action with label avg2-350 calculates the following quantities:| Quantity | Type | Description |
| avg2-350 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg2-350_numer,avg2-350_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=avg-350,avg2-350 FILEthe name of the file on which to output these quantities=COLVAR350 STRIDE the frequency with which the quantities of interest should be output=10000 FMTthe format that should be used to output real numbers=%16.10f
