Project ID: plumID:19.027
Source: MulticanonicalSimulations/Multicanonical/Analysis/Reweight/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=energy 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=energy 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
energyshiftThe COMBINE action with label energyshift calculates the following quantities:| Quantity | Type | Description |
| energyshift | 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=-24300 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=500 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 somethingweights400The REWEIGHT_TEMP_PRESS action with label weights400 calculates the following quantities:| Quantity | Type | Description |
| weights400 | 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=500 REWEIGHT_TEMPReweighting temperature=400 ENERGYEnergy=energyshift
avg-400The AVERAGE action with label avg-400 calculates the following quantities:| Quantity | Type | Description |
| avg-400 | 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,weights400 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-400: 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,weights400 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-400: AVERAGE ARG=energy LOGWEIGHTS=weights,weights400 CLEAR=2000
avg-400_wsumThe COMBINE action with label avg-400_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-400_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights400 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-400_weightThe CUSTOM action with label avg-400_weight calculates the following quantities:| Quantity | Type | Description |
| avg-400_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-400_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-400_denomThe ACCUMULATE action with label avg-400_denom calculates the following quantities:| Quantity | Type | Description |
| avg-400_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-400_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=2000
avg-400_prodThe CUSTOM action with label avg-400_prod calculates the following quantities:| Quantity | Type | Description |
| avg-400_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-400_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-400_numerThe ACCUMULATE action with label avg-400_numer calculates the following quantities:| Quantity | Type | Description |
| avg-400_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-400_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=2000
avg-400The CUSTOM action with label avg-400 calculates the following quantities:| Quantity | Type | Description |
| avg-400 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-400_numer,avg-400_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-400,weights,weights400 FILEthe name of the file on which to output these quantities=COLVAR400 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights405The REWEIGHT_TEMP_PRESS action with label weights405 calculates the following quantities:| Quantity | Type | Description |
| weights405 | 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=500 REWEIGHT_TEMPReweighting temperature=405 ENERGYEnergy=energyshift
avg-405The AVERAGE action with label avg-405 calculates the following quantities:| Quantity | Type | Description |
| avg-405 | 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,weights405 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-405: 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,weights405 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-405: AVERAGE ARG=energy LOGWEIGHTS=weights,weights405 CLEAR=2000
avg-405_wsumThe COMBINE action with label avg-405_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-405_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights405 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-405_weightThe CUSTOM action with label avg-405_weight calculates the following quantities:| Quantity | Type | Description |
| avg-405_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-405_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-405_denomThe ACCUMULATE action with label avg-405_denom calculates the following quantities:| Quantity | Type | Description |
| avg-405_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-405_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=2000
avg-405_prodThe CUSTOM action with label avg-405_prod calculates the following quantities:| Quantity | Type | Description |
| avg-405_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-405_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-405_numerThe ACCUMULATE action with label avg-405_numer calculates the following quantities:| Quantity | Type | Description |
| avg-405_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-405_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=2000
avg-405The CUSTOM action with label avg-405 calculates the following quantities:| Quantity | Type | Description |
| avg-405 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-405_numer,avg-405_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-405,weights,weights405 FILEthe name of the file on which to output these quantities=COLVAR405 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights410The REWEIGHT_TEMP_PRESS action with label weights410 calculates the following quantities:| Quantity | Type | Description |
| weights410 | 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=500 REWEIGHT_TEMPReweighting temperature=410 ENERGYEnergy=energyshift
avg-410The AVERAGE action with label avg-410 calculates the following quantities:| Quantity | Type | Description |
| avg-410 | 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,weights410 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-410: 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,weights410 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-410: AVERAGE ARG=energy LOGWEIGHTS=weights,weights410 CLEAR=2000
avg-410_wsumThe COMBINE action with label avg-410_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-410_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights410 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-410_weightThe CUSTOM action with label avg-410_weight calculates the following quantities:| Quantity | Type | Description |
| avg-410_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-410_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-410_denomThe ACCUMULATE action with label avg-410_denom calculates the following quantities:| Quantity | Type | Description |
| avg-410_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-410_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=2000
avg-410_prodThe CUSTOM action with label avg-410_prod calculates the following quantities:| Quantity | Type | Description |
| avg-410_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-410_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-410_numerThe ACCUMULATE action with label avg-410_numer calculates the following quantities:| Quantity | Type | Description |
| avg-410_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-410_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=2000
avg-410The CUSTOM action with label avg-410 calculates the following quantities:| Quantity | Type | Description |
| avg-410 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-410_numer,avg-410_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-410,weights,weights410 FILEthe name of the file on which to output these quantities=COLVAR410 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights415The REWEIGHT_TEMP_PRESS action with label weights415 calculates the following quantities:| Quantity | Type | Description |
| weights415 | 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=500 REWEIGHT_TEMPReweighting temperature=415 ENERGYEnergy=energyshift
avg-415The AVERAGE action with label avg-415 calculates the following quantities:| Quantity | Type | Description |
| avg-415 | 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,weights415 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-415: 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,weights415 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-415: AVERAGE ARG=energy LOGWEIGHTS=weights,weights415 CLEAR=2000
avg-415_wsumThe COMBINE action with label avg-415_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-415_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights415 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-415_weightThe CUSTOM action with label avg-415_weight calculates the following quantities:| Quantity | Type | Description |
| avg-415_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-415_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-415_denomThe ACCUMULATE action with label avg-415_denom calculates the following quantities:| Quantity | Type | Description |
| avg-415_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-415_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=2000
avg-415_prodThe CUSTOM action with label avg-415_prod calculates the following quantities:| Quantity | Type | Description |
| avg-415_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-415_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-415_numerThe ACCUMULATE action with label avg-415_numer calculates the following quantities:| Quantity | Type | Description |
| avg-415_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-415_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=2000
avg-415The CUSTOM action with label avg-415 calculates the following quantities:| Quantity | Type | Description |
| avg-415 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-415_numer,avg-415_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-415,weights,weights415 FILEthe name of the file on which to output these quantities=COLVAR415 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights420The REWEIGHT_TEMP_PRESS action with label weights420 calculates the following quantities:| Quantity | Type | Description |
| weights420 | 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=500 REWEIGHT_TEMPReweighting temperature=420 ENERGYEnergy=energyshift
avg-420The AVERAGE action with label avg-420 calculates the following quantities:| Quantity | Type | Description |
| avg-420 | 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,weights420 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-420: 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,weights420 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-420: AVERAGE ARG=energy LOGWEIGHTS=weights,weights420 CLEAR=2000
avg-420_wsumThe COMBINE action with label avg-420_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-420_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights420 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-420_weightThe CUSTOM action with label avg-420_weight calculates the following quantities:| Quantity | Type | Description |
| avg-420_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-420_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-420_denomThe ACCUMULATE action with label avg-420_denom calculates the following quantities:| Quantity | Type | Description |
| avg-420_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-420_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=2000
avg-420_prodThe CUSTOM action with label avg-420_prod calculates the following quantities:| Quantity | Type | Description |
| avg-420_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-420_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-420_numerThe ACCUMULATE action with label avg-420_numer calculates the following quantities:| Quantity | Type | Description |
| avg-420_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-420_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=2000
avg-420The CUSTOM action with label avg-420 calculates the following quantities:| Quantity | Type | Description |
| avg-420 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-420_numer,avg-420_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-420,weights,weights420 FILEthe name of the file on which to output these quantities=COLVAR420 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights425The REWEIGHT_TEMP_PRESS action with label weights425 calculates the following quantities:| Quantity | Type | Description |
| weights425 | 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=500 REWEIGHT_TEMPReweighting temperature=425 ENERGYEnergy=energyshift
avg-425The AVERAGE action with label avg-425 calculates the following quantities:| Quantity | Type | Description |
| avg-425 | 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,weights425 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-425: 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,weights425 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-425: AVERAGE ARG=energy LOGWEIGHTS=weights,weights425 CLEAR=2000
avg-425_wsumThe COMBINE action with label avg-425_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-425_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights425 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-425_weightThe CUSTOM action with label avg-425_weight calculates the following quantities:| Quantity | Type | Description |
| avg-425_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-425_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-425_denomThe ACCUMULATE action with label avg-425_denom calculates the following quantities:| Quantity | Type | Description |
| avg-425_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-425_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=2000
avg-425_prodThe CUSTOM action with label avg-425_prod calculates the following quantities:| Quantity | Type | Description |
| avg-425_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-425_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-425_numerThe ACCUMULATE action with label avg-425_numer calculates the following quantities:| Quantity | Type | Description |
| avg-425_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-425_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=2000
avg-425The CUSTOM action with label avg-425 calculates the following quantities:| Quantity | Type | Description |
| avg-425 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-425_numer,avg-425_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-425,weights,weights425 FILEthe name of the file on which to output these quantities=COLVAR425 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights430The REWEIGHT_TEMP_PRESS action with label weights430 calculates the following quantities:| Quantity | Type | Description |
| weights430 | 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=500 REWEIGHT_TEMPReweighting temperature=430 ENERGYEnergy=energyshift
avg-430The AVERAGE action with label avg-430 calculates the following quantities:| Quantity | Type | Description |
| avg-430 | 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,weights430 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-430: 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,weights430 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-430: AVERAGE ARG=energy LOGWEIGHTS=weights,weights430 CLEAR=2000
avg-430_wsumThe COMBINE action with label avg-430_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-430_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights430 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-430_weightThe CUSTOM action with label avg-430_weight calculates the following quantities:| Quantity | Type | Description |
| avg-430_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-430_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-430_denomThe ACCUMULATE action with label avg-430_denom calculates the following quantities:| Quantity | Type | Description |
| avg-430_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-430_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=2000
avg-430_prodThe CUSTOM action with label avg-430_prod calculates the following quantities:| Quantity | Type | Description |
| avg-430_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-430_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-430_numerThe ACCUMULATE action with label avg-430_numer calculates the following quantities:| Quantity | Type | Description |
| avg-430_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-430_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=2000
avg-430The CUSTOM action with label avg-430 calculates the following quantities:| Quantity | Type | Description |
| avg-430 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-430_numer,avg-430_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-430,weights,weights430 FILEthe name of the file on which to output these quantities=COLVAR430 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights435The REWEIGHT_TEMP_PRESS action with label weights435 calculates the following quantities:| Quantity | Type | Description |
| weights435 | 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=500 REWEIGHT_TEMPReweighting temperature=435 ENERGYEnergy=energyshift
avg-435The AVERAGE action with label avg-435 calculates the following quantities:| Quantity | Type | Description |
| avg-435 | 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,weights435 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-435: 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,weights435 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-435: AVERAGE ARG=energy LOGWEIGHTS=weights,weights435 CLEAR=2000
avg-435_wsumThe COMBINE action with label avg-435_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-435_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights435 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-435_weightThe CUSTOM action with label avg-435_weight calculates the following quantities:| Quantity | Type | Description |
| avg-435_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-435_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-435_denomThe ACCUMULATE action with label avg-435_denom calculates the following quantities:| Quantity | Type | Description |
| avg-435_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-435_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=2000
avg-435_prodThe CUSTOM action with label avg-435_prod calculates the following quantities:| Quantity | Type | Description |
| avg-435_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-435_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-435_numerThe ACCUMULATE action with label avg-435_numer calculates the following quantities:| Quantity | Type | Description |
| avg-435_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-435_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=2000
avg-435The CUSTOM action with label avg-435 calculates the following quantities:| Quantity | Type | Description |
| avg-435 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-435_numer,avg-435_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-435,weights,weights435 FILEthe name of the file on which to output these quantities=COLVAR435 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights440The REWEIGHT_TEMP_PRESS action with label weights440 calculates the following quantities:| Quantity | Type | Description |
| weights440 | 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=500 REWEIGHT_TEMPReweighting temperature=440 ENERGYEnergy=energyshift
avg-440The AVERAGE action with label avg-440 calculates the following quantities:| Quantity | Type | Description |
| avg-440 | 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,weights440 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-440: 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,weights440 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-440: AVERAGE ARG=energy LOGWEIGHTS=weights,weights440 CLEAR=2000
avg-440_wsumThe COMBINE action with label avg-440_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-440_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights440 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-440_weightThe CUSTOM action with label avg-440_weight calculates the following quantities:| Quantity | Type | Description |
| avg-440_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-440_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-440_denomThe ACCUMULATE action with label avg-440_denom calculates the following quantities:| Quantity | Type | Description |
| avg-440_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-440_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=2000
avg-440_prodThe CUSTOM action with label avg-440_prod calculates the following quantities:| Quantity | Type | Description |
| avg-440_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-440_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-440_numerThe ACCUMULATE action with label avg-440_numer calculates the following quantities:| Quantity | Type | Description |
| avg-440_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-440_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=2000
avg-440The CUSTOM action with label avg-440 calculates the following quantities:| Quantity | Type | Description |
| avg-440 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-440_numer,avg-440_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-440,weights,weights440 FILEthe name of the file on which to output these quantities=COLVAR440 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights445The REWEIGHT_TEMP_PRESS action with label weights445 calculates the following quantities:| Quantity | Type | Description |
| weights445 | 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=500 REWEIGHT_TEMPReweighting temperature=445 ENERGYEnergy=energyshift
avg-445The AVERAGE action with label avg-445 calculates the following quantities:| Quantity | Type | Description |
| avg-445 | 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,weights445 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-445: 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,weights445 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-445: AVERAGE ARG=energy LOGWEIGHTS=weights,weights445 CLEAR=2000
avg-445_wsumThe COMBINE action with label avg-445_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-445_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights445 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-445_weightThe CUSTOM action with label avg-445_weight calculates the following quantities:| Quantity | Type | Description |
| avg-445_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-445_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-445_denomThe ACCUMULATE action with label avg-445_denom calculates the following quantities:| Quantity | Type | Description |
| avg-445_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-445_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=2000
avg-445_prodThe CUSTOM action with label avg-445_prod calculates the following quantities:| Quantity | Type | Description |
| avg-445_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-445_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-445_numerThe ACCUMULATE action with label avg-445_numer calculates the following quantities:| Quantity | Type | Description |
| avg-445_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-445_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=2000
avg-445The CUSTOM action with label avg-445 calculates the following quantities:| Quantity | Type | Description |
| avg-445 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-445_numer,avg-445_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-445,weights,weights445 FILEthe name of the file on which to output these quantities=COLVAR445 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights450The REWEIGHT_TEMP_PRESS action with label weights450 calculates the following quantities:| Quantity | Type | Description |
| weights450 | 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=500 REWEIGHT_TEMPReweighting temperature=450 ENERGYEnergy=energyshift
avg-450The AVERAGE action with label avg-450 calculates the following quantities:| Quantity | Type | Description |
| avg-450 | 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,weights450 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-450: 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,weights450 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-450: AVERAGE ARG=energy LOGWEIGHTS=weights,weights450 CLEAR=2000
avg-450_wsumThe COMBINE action with label avg-450_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-450_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights450 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-450_weightThe CUSTOM action with label avg-450_weight calculates the following quantities:| Quantity | Type | Description |
| avg-450_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-450_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-450_denomThe ACCUMULATE action with label avg-450_denom calculates the following quantities:| Quantity | Type | Description |
| avg-450_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-450_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=2000
avg-450_prodThe CUSTOM action with label avg-450_prod calculates the following quantities:| Quantity | Type | Description |
| avg-450_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-450_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-450_numerThe ACCUMULATE action with label avg-450_numer calculates the following quantities:| Quantity | Type | Description |
| avg-450_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-450_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=2000
avg-450The CUSTOM action with label avg-450 calculates the following quantities:| Quantity | Type | Description |
| avg-450 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-450_numer,avg-450_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-450,weights,weights450 FILEthe name of the file on which to output these quantities=COLVAR450 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights455The REWEIGHT_TEMP_PRESS action with label weights455 calculates the following quantities:| Quantity | Type | Description |
| weights455 | 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=500 REWEIGHT_TEMPReweighting temperature=455 ENERGYEnergy=energyshift
avg-455The AVERAGE action with label avg-455 calculates the following quantities:| Quantity | Type | Description |
| avg-455 | 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,weights455 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-455: 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,weights455 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-455: AVERAGE ARG=energy LOGWEIGHTS=weights,weights455 CLEAR=2000
avg-455_wsumThe COMBINE action with label avg-455_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-455_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights455 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-455_weightThe CUSTOM action with label avg-455_weight calculates the following quantities:| Quantity | Type | Description |
| avg-455_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-455_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-455_denomThe ACCUMULATE action with label avg-455_denom calculates the following quantities:| Quantity | Type | Description |
| avg-455_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-455_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=2000
avg-455_prodThe CUSTOM action with label avg-455_prod calculates the following quantities:| Quantity | Type | Description |
| avg-455_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-455_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-455_numerThe ACCUMULATE action with label avg-455_numer calculates the following quantities:| Quantity | Type | Description |
| avg-455_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-455_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=2000
avg-455The CUSTOM action with label avg-455 calculates the following quantities:| Quantity | Type | Description |
| avg-455 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-455_numer,avg-455_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-455,weights,weights455 FILEthe name of the file on which to output these quantities=COLVAR455 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights460The REWEIGHT_TEMP_PRESS action with label weights460 calculates the following quantities:| Quantity | Type | Description |
| weights460 | 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=500 REWEIGHT_TEMPReweighting temperature=460 ENERGYEnergy=energyshift
avg-460The AVERAGE action with label avg-460 calculates the following quantities:| Quantity | Type | Description |
| avg-460 | 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,weights460 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-460: 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,weights460 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-460: AVERAGE ARG=energy LOGWEIGHTS=weights,weights460 CLEAR=2000
avg-460_wsumThe COMBINE action with label avg-460_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-460_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights460 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-460_weightThe CUSTOM action with label avg-460_weight calculates the following quantities:| Quantity | Type | Description |
| avg-460_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-460_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-460_denomThe ACCUMULATE action with label avg-460_denom calculates the following quantities:| Quantity | Type | Description |
| avg-460_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-460_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=2000
avg-460_prodThe CUSTOM action with label avg-460_prod calculates the following quantities:| Quantity | Type | Description |
| avg-460_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-460_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-460_numerThe ACCUMULATE action with label avg-460_numer calculates the following quantities:| Quantity | Type | Description |
| avg-460_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-460_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=2000
avg-460The CUSTOM action with label avg-460 calculates the following quantities:| Quantity | Type | Description |
| avg-460 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-460_numer,avg-460_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-460,weights,weights460 FILEthe name of the file on which to output these quantities=COLVAR460 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights465The REWEIGHT_TEMP_PRESS action with label weights465 calculates the following quantities:| Quantity | Type | Description |
| weights465 | 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=500 REWEIGHT_TEMPReweighting temperature=465 ENERGYEnergy=energyshift
avg-465The AVERAGE action with label avg-465 calculates the following quantities:| Quantity | Type | Description |
| avg-465 | 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,weights465 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-465: 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,weights465 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-465: AVERAGE ARG=energy LOGWEIGHTS=weights,weights465 CLEAR=2000
avg-465_wsumThe COMBINE action with label avg-465_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-465_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights465 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-465_weightThe CUSTOM action with label avg-465_weight calculates the following quantities:| Quantity | Type | Description |
| avg-465_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-465_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-465_denomThe ACCUMULATE action with label avg-465_denom calculates the following quantities:| Quantity | Type | Description |
| avg-465_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-465_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=2000
avg-465_prodThe CUSTOM action with label avg-465_prod calculates the following quantities:| Quantity | Type | Description |
| avg-465_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-465_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-465_numerThe ACCUMULATE action with label avg-465_numer calculates the following quantities:| Quantity | Type | Description |
| avg-465_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-465_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=2000
avg-465The CUSTOM action with label avg-465 calculates the following quantities:| Quantity | Type | Description |
| avg-465 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-465_numer,avg-465_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-465,weights,weights465 FILEthe name of the file on which to output these quantities=COLVAR465 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights470The REWEIGHT_TEMP_PRESS action with label weights470 calculates the following quantities:| Quantity | Type | Description |
| weights470 | 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=500 REWEIGHT_TEMPReweighting temperature=470 ENERGYEnergy=energyshift
avg-470The AVERAGE action with label avg-470 calculates the following quantities:| Quantity | Type | Description |
| avg-470 | 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,weights470 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-470: 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,weights470 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-470: AVERAGE ARG=energy LOGWEIGHTS=weights,weights470 CLEAR=2000
avg-470_wsumThe COMBINE action with label avg-470_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-470_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights470 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-470_weightThe CUSTOM action with label avg-470_weight calculates the following quantities:| Quantity | Type | Description |
| avg-470_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-470_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-470_denomThe ACCUMULATE action with label avg-470_denom calculates the following quantities:| Quantity | Type | Description |
| avg-470_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-470_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=2000
avg-470_prodThe CUSTOM action with label avg-470_prod calculates the following quantities:| Quantity | Type | Description |
| avg-470_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-470_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-470_numerThe ACCUMULATE action with label avg-470_numer calculates the following quantities:| Quantity | Type | Description |
| avg-470_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-470_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=2000
avg-470The CUSTOM action with label avg-470 calculates the following quantities:| Quantity | Type | Description |
| avg-470 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-470_numer,avg-470_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-470,weights,weights470 FILEthe name of the file on which to output these quantities=COLVAR470 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights475The REWEIGHT_TEMP_PRESS action with label weights475 calculates the following quantities:| Quantity | Type | Description |
| weights475 | 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=500 REWEIGHT_TEMPReweighting temperature=475 ENERGYEnergy=energyshift
avg-475The AVERAGE action with label avg-475 calculates the following quantities:| Quantity | Type | Description |
| avg-475 | 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,weights475 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-475: 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,weights475 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-475: AVERAGE ARG=energy LOGWEIGHTS=weights,weights475 CLEAR=2000
avg-475_wsumThe COMBINE action with label avg-475_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-475_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights475 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-475_weightThe CUSTOM action with label avg-475_weight calculates the following quantities:| Quantity | Type | Description |
| avg-475_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-475_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-475_denomThe ACCUMULATE action with label avg-475_denom calculates the following quantities:| Quantity | Type | Description |
| avg-475_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-475_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=2000
avg-475_prodThe CUSTOM action with label avg-475_prod calculates the following quantities:| Quantity | Type | Description |
| avg-475_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-475_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-475_numerThe ACCUMULATE action with label avg-475_numer calculates the following quantities:| Quantity | Type | Description |
| avg-475_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-475_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=2000
avg-475The CUSTOM action with label avg-475 calculates the following quantities:| Quantity | Type | Description |
| avg-475 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-475_numer,avg-475_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-475,weights,weights475 FILEthe name of the file on which to output these quantities=COLVAR475 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights480The REWEIGHT_TEMP_PRESS action with label weights480 calculates the following quantities:| Quantity | Type | Description |
| weights480 | 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=500 REWEIGHT_TEMPReweighting temperature=480 ENERGYEnergy=energyshift
avg-480The AVERAGE action with label avg-480 calculates the following quantities:| Quantity | Type | Description |
| avg-480 | 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,weights480 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-480: 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,weights480 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-480: AVERAGE ARG=energy LOGWEIGHTS=weights,weights480 CLEAR=2000
avg-480_wsumThe COMBINE action with label avg-480_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-480_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights480 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-480_weightThe CUSTOM action with label avg-480_weight calculates the following quantities:| Quantity | Type | Description |
| avg-480_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-480_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-480_denomThe ACCUMULATE action with label avg-480_denom calculates the following quantities:| Quantity | Type | Description |
| avg-480_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-480_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=2000
avg-480_prodThe CUSTOM action with label avg-480_prod calculates the following quantities:| Quantity | Type | Description |
| avg-480_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-480_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-480_numerThe ACCUMULATE action with label avg-480_numer calculates the following quantities:| Quantity | Type | Description |
| avg-480_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-480_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=2000
avg-480The CUSTOM action with label avg-480 calculates the following quantities:| Quantity | Type | Description |
| avg-480 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-480_numer,avg-480_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-480,weights,weights480 FILEthe name of the file on which to output these quantities=COLVAR480 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights485The REWEIGHT_TEMP_PRESS action with label weights485 calculates the following quantities:| Quantity | Type | Description |
| weights485 | 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=500 REWEIGHT_TEMPReweighting temperature=485 ENERGYEnergy=energyshift
avg-485The AVERAGE action with label avg-485 calculates the following quantities:| Quantity | Type | Description |
| avg-485 | 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,weights485 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-485: 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,weights485 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-485: AVERAGE ARG=energy LOGWEIGHTS=weights,weights485 CLEAR=2000
avg-485_wsumThe COMBINE action with label avg-485_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-485_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights485 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-485_weightThe CUSTOM action with label avg-485_weight calculates the following quantities:| Quantity | Type | Description |
| avg-485_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-485_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-485_denomThe ACCUMULATE action with label avg-485_denom calculates the following quantities:| Quantity | Type | Description |
| avg-485_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-485_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=2000
avg-485_prodThe CUSTOM action with label avg-485_prod calculates the following quantities:| Quantity | Type | Description |
| avg-485_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-485_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-485_numerThe ACCUMULATE action with label avg-485_numer calculates the following quantities:| Quantity | Type | Description |
| avg-485_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-485_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=2000
avg-485The CUSTOM action with label avg-485 calculates the following quantities:| Quantity | Type | Description |
| avg-485 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-485_numer,avg-485_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-485,weights,weights485 FILEthe name of the file on which to output these quantities=COLVAR485 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights490The REWEIGHT_TEMP_PRESS action with label weights490 calculates the following quantities:| Quantity | Type | Description |
| weights490 | 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=500 REWEIGHT_TEMPReweighting temperature=490 ENERGYEnergy=energyshift
avg-490The AVERAGE action with label avg-490 calculates the following quantities:| Quantity | Type | Description |
| avg-490 | 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,weights490 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-490: 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,weights490 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-490: AVERAGE ARG=energy LOGWEIGHTS=weights,weights490 CLEAR=2000
avg-490_wsumThe COMBINE action with label avg-490_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-490_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights490 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-490_weightThe CUSTOM action with label avg-490_weight calculates the following quantities:| Quantity | Type | Description |
| avg-490_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-490_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-490_denomThe ACCUMULATE action with label avg-490_denom calculates the following quantities:| Quantity | Type | Description |
| avg-490_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-490_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=2000
avg-490_prodThe CUSTOM action with label avg-490_prod calculates the following quantities:| Quantity | Type | Description |
| avg-490_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-490_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-490_numerThe ACCUMULATE action with label avg-490_numer calculates the following quantities:| Quantity | Type | Description |
| avg-490_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-490_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=2000
avg-490The CUSTOM action with label avg-490 calculates the following quantities:| Quantity | Type | Description |
| avg-490 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-490_numer,avg-490_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-490,weights,weights490 FILEthe name of the file on which to output these quantities=COLVAR490 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights495The REWEIGHT_TEMP_PRESS action with label weights495 calculates the following quantities:| Quantity | Type | Description |
| weights495 | 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=500 REWEIGHT_TEMPReweighting temperature=495 ENERGYEnergy=energyshift
avg-495The AVERAGE action with label avg-495 calculates the following quantities:| Quantity | Type | Description |
| avg-495 | 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,weights495 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-495: 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,weights495 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-495: AVERAGE ARG=energy LOGWEIGHTS=weights,weights495 CLEAR=2000
avg-495_wsumThe COMBINE action with label avg-495_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-495_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights495 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-495_weightThe CUSTOM action with label avg-495_weight calculates the following quantities:| Quantity | Type | Description |
| avg-495_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-495_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-495_denomThe ACCUMULATE action with label avg-495_denom calculates the following quantities:| Quantity | Type | Description |
| avg-495_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-495_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=2000
avg-495_prodThe CUSTOM action with label avg-495_prod calculates the following quantities:| Quantity | Type | Description |
| avg-495_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-495_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-495_numerThe ACCUMULATE action with label avg-495_numer calculates the following quantities:| Quantity | Type | Description |
| avg-495_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-495_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=2000
avg-495The CUSTOM action with label avg-495 calculates the following quantities:| Quantity | Type | Description |
| avg-495 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-495_numer,avg-495_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-495,weights,weights495 FILEthe name of the file on which to output these quantities=COLVAR495 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights500The REWEIGHT_TEMP_PRESS action with label weights500 calculates the following quantities:| Quantity | Type | Description |
| weights500 | 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=500 REWEIGHT_TEMPReweighting temperature=500 ENERGYEnergy=energyshift
avg-500The AVERAGE action with label avg-500 calculates the following quantities:| Quantity | Type | Description |
| avg-500 | 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,weights500 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-500: 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,weights500 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-500: AVERAGE ARG=energy LOGWEIGHTS=weights,weights500 CLEAR=2000
avg-500_wsumThe COMBINE action with label avg-500_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-500_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights500 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-500_weightThe CUSTOM action with label avg-500_weight calculates the following quantities:| Quantity | Type | Description |
| avg-500_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-500_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-500_denomThe ACCUMULATE action with label avg-500_denom calculates the following quantities:| Quantity | Type | Description |
| avg-500_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-500_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=2000
avg-500_prodThe CUSTOM action with label avg-500_prod calculates the following quantities:| Quantity | Type | Description |
| avg-500_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-500_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-500_numerThe ACCUMULATE action with label avg-500_numer calculates the following quantities:| Quantity | Type | Description |
| avg-500_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-500_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=2000
avg-500The CUSTOM action with label avg-500 calculates the following quantities:| Quantity | Type | Description |
| avg-500 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-500_numer,avg-500_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-500,weights,weights500 FILEthe name of the file on which to output these quantities=COLVAR500 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights505The REWEIGHT_TEMP_PRESS action with label weights505 calculates the following quantities:| Quantity | Type | Description |
| weights505 | 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=500 REWEIGHT_TEMPReweighting temperature=505 ENERGYEnergy=energyshift
avg-505The AVERAGE action with label avg-505 calculates the following quantities:| Quantity | Type | Description |
| avg-505 | 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,weights505 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-505: 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,weights505 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-505: AVERAGE ARG=energy LOGWEIGHTS=weights,weights505 CLEAR=2000
avg-505_wsumThe COMBINE action with label avg-505_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-505_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights505 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-505_weightThe CUSTOM action with label avg-505_weight calculates the following quantities:| Quantity | Type | Description |
| avg-505_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-505_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-505_denomThe ACCUMULATE action with label avg-505_denom calculates the following quantities:| Quantity | Type | Description |
| avg-505_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-505_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=2000
avg-505_prodThe CUSTOM action with label avg-505_prod calculates the following quantities:| Quantity | Type | Description |
| avg-505_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-505_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-505_numerThe ACCUMULATE action with label avg-505_numer calculates the following quantities:| Quantity | Type | Description |
| avg-505_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-505_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=2000
avg-505The CUSTOM action with label avg-505 calculates the following quantities:| Quantity | Type | Description |
| avg-505 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-505_numer,avg-505_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-505,weights,weights505 FILEthe name of the file on which to output these quantities=COLVAR505 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights510The REWEIGHT_TEMP_PRESS action with label weights510 calculates the following quantities:| Quantity | Type | Description |
| weights510 | 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=500 REWEIGHT_TEMPReweighting temperature=510 ENERGYEnergy=energyshift
avg-510The AVERAGE action with label avg-510 calculates the following quantities:| Quantity | Type | Description |
| avg-510 | 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,weights510 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-510: 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,weights510 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-510: AVERAGE ARG=energy LOGWEIGHTS=weights,weights510 CLEAR=2000
avg-510_wsumThe COMBINE action with label avg-510_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-510_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights510 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-510_weightThe CUSTOM action with label avg-510_weight calculates the following quantities:| Quantity | Type | Description |
| avg-510_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-510_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-510_denomThe ACCUMULATE action with label avg-510_denom calculates the following quantities:| Quantity | Type | Description |
| avg-510_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-510_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=2000
avg-510_prodThe CUSTOM action with label avg-510_prod calculates the following quantities:| Quantity | Type | Description |
| avg-510_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-510_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-510_numerThe ACCUMULATE action with label avg-510_numer calculates the following quantities:| Quantity | Type | Description |
| avg-510_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-510_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=2000
avg-510The CUSTOM action with label avg-510 calculates the following quantities:| Quantity | Type | Description |
| avg-510 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-510_numer,avg-510_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-510,weights,weights510 FILEthe name of the file on which to output these quantities=COLVAR510 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights515The REWEIGHT_TEMP_PRESS action with label weights515 calculates the following quantities:| Quantity | Type | Description |
| weights515 | 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=500 REWEIGHT_TEMPReweighting temperature=515 ENERGYEnergy=energyshift
avg-515The AVERAGE action with label avg-515 calculates the following quantities:| Quantity | Type | Description |
| avg-515 | 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,weights515 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-515: 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,weights515 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-515: AVERAGE ARG=energy LOGWEIGHTS=weights,weights515 CLEAR=2000
avg-515_wsumThe COMBINE action with label avg-515_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-515_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights515 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-515_weightThe CUSTOM action with label avg-515_weight calculates the following quantities:| Quantity | Type | Description |
| avg-515_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-515_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-515_denomThe ACCUMULATE action with label avg-515_denom calculates the following quantities:| Quantity | Type | Description |
| avg-515_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-515_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=2000
avg-515_prodThe CUSTOM action with label avg-515_prod calculates the following quantities:| Quantity | Type | Description |
| avg-515_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-515_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-515_numerThe ACCUMULATE action with label avg-515_numer calculates the following quantities:| Quantity | Type | Description |
| avg-515_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-515_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=2000
avg-515The CUSTOM action with label avg-515 calculates the following quantities:| Quantity | Type | Description |
| avg-515 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-515_numer,avg-515_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-515,weights,weights515 FILEthe name of the file on which to output these quantities=COLVAR515 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights520The REWEIGHT_TEMP_PRESS action with label weights520 calculates the following quantities:| Quantity | Type | Description |
| weights520 | 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=500 REWEIGHT_TEMPReweighting temperature=520 ENERGYEnergy=energyshift
avg-520The AVERAGE action with label avg-520 calculates the following quantities:| Quantity | Type | Description |
| avg-520 | 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,weights520 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-520: 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,weights520 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-520: AVERAGE ARG=energy LOGWEIGHTS=weights,weights520 CLEAR=2000
avg-520_wsumThe COMBINE action with label avg-520_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-520_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights520 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-520_weightThe CUSTOM action with label avg-520_weight calculates the following quantities:| Quantity | Type | Description |
| avg-520_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-520_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-520_denomThe ACCUMULATE action with label avg-520_denom calculates the following quantities:| Quantity | Type | Description |
| avg-520_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-520_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=2000
avg-520_prodThe CUSTOM action with label avg-520_prod calculates the following quantities:| Quantity | Type | Description |
| avg-520_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-520_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-520_numerThe ACCUMULATE action with label avg-520_numer calculates the following quantities:| Quantity | Type | Description |
| avg-520_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-520_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=2000
avg-520The CUSTOM action with label avg-520 calculates the following quantities:| Quantity | Type | Description |
| avg-520 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-520_numer,avg-520_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-520,weights,weights520 FILEthe name of the file on which to output these quantities=COLVAR520 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights525The REWEIGHT_TEMP_PRESS action with label weights525 calculates the following quantities:| Quantity | Type | Description |
| weights525 | 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=500 REWEIGHT_TEMPReweighting temperature=525 ENERGYEnergy=energyshift
avg-525The AVERAGE action with label avg-525 calculates the following quantities:| Quantity | Type | Description |
| avg-525 | 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,weights525 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-525: 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,weights525 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-525: AVERAGE ARG=energy LOGWEIGHTS=weights,weights525 CLEAR=2000
avg-525_wsumThe COMBINE action with label avg-525_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-525_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights525 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-525_weightThe CUSTOM action with label avg-525_weight calculates the following quantities:| Quantity | Type | Description |
| avg-525_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-525_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-525_denomThe ACCUMULATE action with label avg-525_denom calculates the following quantities:| Quantity | Type | Description |
| avg-525_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-525_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=2000
avg-525_prodThe CUSTOM action with label avg-525_prod calculates the following quantities:| Quantity | Type | Description |
| avg-525_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-525_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-525_numerThe ACCUMULATE action with label avg-525_numer calculates the following quantities:| Quantity | Type | Description |
| avg-525_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-525_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=2000
avg-525The CUSTOM action with label avg-525 calculates the following quantities:| Quantity | Type | Description |
| avg-525 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-525_numer,avg-525_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-525,weights,weights525 FILEthe name of the file on which to output these quantities=COLVAR525 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights530The REWEIGHT_TEMP_PRESS action with label weights530 calculates the following quantities:| Quantity | Type | Description |
| weights530 | 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=500 REWEIGHT_TEMPReweighting temperature=530 ENERGYEnergy=energyshift
avg-530The AVERAGE action with label avg-530 calculates the following quantities:| Quantity | Type | Description |
| avg-530 | 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,weights530 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-530: 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,weights530 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-530: AVERAGE ARG=energy LOGWEIGHTS=weights,weights530 CLEAR=2000
avg-530_wsumThe COMBINE action with label avg-530_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-530_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights530 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-530_weightThe CUSTOM action with label avg-530_weight calculates the following quantities:| Quantity | Type | Description |
| avg-530_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-530_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-530_denomThe ACCUMULATE action with label avg-530_denom calculates the following quantities:| Quantity | Type | Description |
| avg-530_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-530_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=2000
avg-530_prodThe CUSTOM action with label avg-530_prod calculates the following quantities:| Quantity | Type | Description |
| avg-530_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-530_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-530_numerThe ACCUMULATE action with label avg-530_numer calculates the following quantities:| Quantity | Type | Description |
| avg-530_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-530_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=2000
avg-530The CUSTOM action with label avg-530 calculates the following quantities:| Quantity | Type | Description |
| avg-530 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-530_numer,avg-530_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-530,weights,weights530 FILEthe name of the file on which to output these quantities=COLVAR530 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights535The REWEIGHT_TEMP_PRESS action with label weights535 calculates the following quantities:| Quantity | Type | Description |
| weights535 | 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=500 REWEIGHT_TEMPReweighting temperature=535 ENERGYEnergy=energyshift
avg-535The AVERAGE action with label avg-535 calculates the following quantities:| Quantity | Type | Description |
| avg-535 | 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,weights535 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-535: 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,weights535 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-535: AVERAGE ARG=energy LOGWEIGHTS=weights,weights535 CLEAR=2000
avg-535_wsumThe COMBINE action with label avg-535_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-535_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights535 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-535_weightThe CUSTOM action with label avg-535_weight calculates the following quantities:| Quantity | Type | Description |
| avg-535_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-535_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-535_denomThe ACCUMULATE action with label avg-535_denom calculates the following quantities:| Quantity | Type | Description |
| avg-535_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-535_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=2000
avg-535_prodThe CUSTOM action with label avg-535_prod calculates the following quantities:| Quantity | Type | Description |
| avg-535_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-535_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-535_numerThe ACCUMULATE action with label avg-535_numer calculates the following quantities:| Quantity | Type | Description |
| avg-535_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-535_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=2000
avg-535The CUSTOM action with label avg-535 calculates the following quantities:| Quantity | Type | Description |
| avg-535 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-535_numer,avg-535_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-535,weights,weights535 FILEthe name of the file on which to output these quantities=COLVAR535 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights540The REWEIGHT_TEMP_PRESS action with label weights540 calculates the following quantities:| Quantity | Type | Description |
| weights540 | 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=500 REWEIGHT_TEMPReweighting temperature=540 ENERGYEnergy=energyshift
avg-540The AVERAGE action with label avg-540 calculates the following quantities:| Quantity | Type | Description |
| avg-540 | 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,weights540 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-540: 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,weights540 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-540: AVERAGE ARG=energy LOGWEIGHTS=weights,weights540 CLEAR=2000
avg-540_wsumThe COMBINE action with label avg-540_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-540_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights540 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-540_weightThe CUSTOM action with label avg-540_weight calculates the following quantities:| Quantity | Type | Description |
| avg-540_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-540_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-540_denomThe ACCUMULATE action with label avg-540_denom calculates the following quantities:| Quantity | Type | Description |
| avg-540_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-540_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=2000
avg-540_prodThe CUSTOM action with label avg-540_prod calculates the following quantities:| Quantity | Type | Description |
| avg-540_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-540_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-540_numerThe ACCUMULATE action with label avg-540_numer calculates the following quantities:| Quantity | Type | Description |
| avg-540_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-540_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=2000
avg-540The CUSTOM action with label avg-540 calculates the following quantities:| Quantity | Type | Description |
| avg-540 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-540_numer,avg-540_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-540,weights,weights540 FILEthe name of the file on which to output these quantities=COLVAR540 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights545The REWEIGHT_TEMP_PRESS action with label weights545 calculates the following quantities:| Quantity | Type | Description |
| weights545 | 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=500 REWEIGHT_TEMPReweighting temperature=545 ENERGYEnergy=energyshift
avg-545The AVERAGE action with label avg-545 calculates the following quantities:| Quantity | Type | Description |
| avg-545 | 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,weights545 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-545: 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,weights545 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-545: AVERAGE ARG=energy LOGWEIGHTS=weights,weights545 CLEAR=2000
avg-545_wsumThe COMBINE action with label avg-545_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-545_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights545 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-545_weightThe CUSTOM action with label avg-545_weight calculates the following quantities:| Quantity | Type | Description |
| avg-545_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-545_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-545_denomThe ACCUMULATE action with label avg-545_denom calculates the following quantities:| Quantity | Type | Description |
| avg-545_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-545_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=2000
avg-545_prodThe CUSTOM action with label avg-545_prod calculates the following quantities:| Quantity | Type | Description |
| avg-545_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-545_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-545_numerThe ACCUMULATE action with label avg-545_numer calculates the following quantities:| Quantity | Type | Description |
| avg-545_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-545_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=2000
avg-545The CUSTOM action with label avg-545 calculates the following quantities:| Quantity | Type | Description |
| avg-545 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-545_numer,avg-545_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-545,weights,weights545 FILEthe name of the file on which to output these quantities=COLVAR545 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights550The REWEIGHT_TEMP_PRESS action with label weights550 calculates the following quantities:| Quantity | Type | Description |
| weights550 | 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=500 REWEIGHT_TEMPReweighting temperature=550 ENERGYEnergy=energyshift
avg-550The AVERAGE action with label avg-550 calculates the following quantities:| Quantity | Type | Description |
| avg-550 | 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,weights550 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-550: 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,weights550 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-550: AVERAGE ARG=energy LOGWEIGHTS=weights,weights550 CLEAR=2000
avg-550_wsumThe COMBINE action with label avg-550_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-550_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights550 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-550_weightThe CUSTOM action with label avg-550_weight calculates the following quantities:| Quantity | Type | Description |
| avg-550_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-550_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-550_denomThe ACCUMULATE action with label avg-550_denom calculates the following quantities:| Quantity | Type | Description |
| avg-550_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-550_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=2000
avg-550_prodThe CUSTOM action with label avg-550_prod calculates the following quantities:| Quantity | Type | Description |
| avg-550_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-550_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-550_numerThe ACCUMULATE action with label avg-550_numer calculates the following quantities:| Quantity | Type | Description |
| avg-550_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-550_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=2000
avg-550The CUSTOM action with label avg-550 calculates the following quantities:| Quantity | Type | Description |
| avg-550 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-550_numer,avg-550_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-550,weights,weights550 FILEthe name of the file on which to output these quantities=COLVAR550 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights555The REWEIGHT_TEMP_PRESS action with label weights555 calculates the following quantities:| Quantity | Type | Description |
| weights555 | 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=500 REWEIGHT_TEMPReweighting temperature=555 ENERGYEnergy=energyshift
avg-555The AVERAGE action with label avg-555 calculates the following quantities:| Quantity | Type | Description |
| avg-555 | 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,weights555 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-555: 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,weights555 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-555: AVERAGE ARG=energy LOGWEIGHTS=weights,weights555 CLEAR=2000
avg-555_wsumThe COMBINE action with label avg-555_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-555_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights555 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-555_weightThe CUSTOM action with label avg-555_weight calculates the following quantities:| Quantity | Type | Description |
| avg-555_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-555_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-555_denomThe ACCUMULATE action with label avg-555_denom calculates the following quantities:| Quantity | Type | Description |
| avg-555_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-555_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=2000
avg-555_prodThe CUSTOM action with label avg-555_prod calculates the following quantities:| Quantity | Type | Description |
| avg-555_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-555_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-555_numerThe ACCUMULATE action with label avg-555_numer calculates the following quantities:| Quantity | Type | Description |
| avg-555_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-555_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=2000
avg-555The CUSTOM action with label avg-555 calculates the following quantities:| Quantity | Type | Description |
| avg-555 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-555_numer,avg-555_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-555,weights,weights555 FILEthe name of the file on which to output these quantities=COLVAR555 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights560The REWEIGHT_TEMP_PRESS action with label weights560 calculates the following quantities:| Quantity | Type | Description |
| weights560 | 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=500 REWEIGHT_TEMPReweighting temperature=560 ENERGYEnergy=energyshift
avg-560The AVERAGE action with label avg-560 calculates the following quantities:| Quantity | Type | Description |
| avg-560 | 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,weights560 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-560: 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,weights560 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-560: AVERAGE ARG=energy LOGWEIGHTS=weights,weights560 CLEAR=2000
avg-560_wsumThe COMBINE action with label avg-560_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-560_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights560 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-560_weightThe CUSTOM action with label avg-560_weight calculates the following quantities:| Quantity | Type | Description |
| avg-560_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-560_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-560_denomThe ACCUMULATE action with label avg-560_denom calculates the following quantities:| Quantity | Type | Description |
| avg-560_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-560_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=2000
avg-560_prodThe CUSTOM action with label avg-560_prod calculates the following quantities:| Quantity | Type | Description |
| avg-560_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-560_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-560_numerThe ACCUMULATE action with label avg-560_numer calculates the following quantities:| Quantity | Type | Description |
| avg-560_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-560_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=2000
avg-560The CUSTOM action with label avg-560 calculates the following quantities:| Quantity | Type | Description |
| avg-560 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-560_numer,avg-560_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-560,weights,weights560 FILEthe name of the file on which to output these quantities=COLVAR560 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights565The REWEIGHT_TEMP_PRESS action with label weights565 calculates the following quantities:| Quantity | Type | Description |
| weights565 | 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=500 REWEIGHT_TEMPReweighting temperature=565 ENERGYEnergy=energyshift
avg-565The AVERAGE action with label avg-565 calculates the following quantities:| Quantity | Type | Description |
| avg-565 | 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,weights565 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-565: 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,weights565 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-565: AVERAGE ARG=energy LOGWEIGHTS=weights,weights565 CLEAR=2000
avg-565_wsumThe COMBINE action with label avg-565_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-565_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights565 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-565_weightThe CUSTOM action with label avg-565_weight calculates the following quantities:| Quantity | Type | Description |
| avg-565_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-565_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-565_denomThe ACCUMULATE action with label avg-565_denom calculates the following quantities:| Quantity | Type | Description |
| avg-565_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-565_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=2000
avg-565_prodThe CUSTOM action with label avg-565_prod calculates the following quantities:| Quantity | Type | Description |
| avg-565_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-565_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-565_numerThe ACCUMULATE action with label avg-565_numer calculates the following quantities:| Quantity | Type | Description |
| avg-565_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-565_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=2000
avg-565The CUSTOM action with label avg-565 calculates the following quantities:| Quantity | Type | Description |
| avg-565 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-565_numer,avg-565_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-565,weights,weights565 FILEthe name of the file on which to output these quantities=COLVAR565 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights570The REWEIGHT_TEMP_PRESS action with label weights570 calculates the following quantities:| Quantity | Type | Description |
| weights570 | 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=500 REWEIGHT_TEMPReweighting temperature=570 ENERGYEnergy=energyshift
avg-570The AVERAGE action with label avg-570 calculates the following quantities:| Quantity | Type | Description |
| avg-570 | 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,weights570 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-570: 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,weights570 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-570: AVERAGE ARG=energy LOGWEIGHTS=weights,weights570 CLEAR=2000
avg-570_wsumThe COMBINE action with label avg-570_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-570_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights570 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-570_weightThe CUSTOM action with label avg-570_weight calculates the following quantities:| Quantity | Type | Description |
| avg-570_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-570_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-570_denomThe ACCUMULATE action with label avg-570_denom calculates the following quantities:| Quantity | Type | Description |
| avg-570_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-570_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=2000
avg-570_prodThe CUSTOM action with label avg-570_prod calculates the following quantities:| Quantity | Type | Description |
| avg-570_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-570_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-570_numerThe ACCUMULATE action with label avg-570_numer calculates the following quantities:| Quantity | Type | Description |
| avg-570_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-570_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=2000
avg-570The CUSTOM action with label avg-570 calculates the following quantities:| Quantity | Type | Description |
| avg-570 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-570_numer,avg-570_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-570,weights,weights570 FILEthe name of the file on which to output these quantities=COLVAR570 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights575The REWEIGHT_TEMP_PRESS action with label weights575 calculates the following quantities:| Quantity | Type | Description |
| weights575 | 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=500 REWEIGHT_TEMPReweighting temperature=575 ENERGYEnergy=energyshift
avg-575The AVERAGE action with label avg-575 calculates the following quantities:| Quantity | Type | Description |
| avg-575 | 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,weights575 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-575: 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,weights575 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-575: AVERAGE ARG=energy LOGWEIGHTS=weights,weights575 CLEAR=2000
avg-575_wsumThe COMBINE action with label avg-575_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-575_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights575 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-575_weightThe CUSTOM action with label avg-575_weight calculates the following quantities:| Quantity | Type | Description |
| avg-575_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-575_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-575_denomThe ACCUMULATE action with label avg-575_denom calculates the following quantities:| Quantity | Type | Description |
| avg-575_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-575_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=2000
avg-575_prodThe CUSTOM action with label avg-575_prod calculates the following quantities:| Quantity | Type | Description |
| avg-575_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-575_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-575_numerThe ACCUMULATE action with label avg-575_numer calculates the following quantities:| Quantity | Type | Description |
| avg-575_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-575_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=2000
avg-575The CUSTOM action with label avg-575 calculates the following quantities:| Quantity | Type | Description |
| avg-575 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-575_numer,avg-575_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-575,weights,weights575 FILEthe name of the file on which to output these quantities=COLVAR575 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights580The REWEIGHT_TEMP_PRESS action with label weights580 calculates the following quantities:| Quantity | Type | Description |
| weights580 | 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=500 REWEIGHT_TEMPReweighting temperature=580 ENERGYEnergy=energyshift
avg-580The AVERAGE action with label avg-580 calculates the following quantities:| Quantity | Type | Description |
| avg-580 | 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,weights580 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-580: 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,weights580 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-580: AVERAGE ARG=energy LOGWEIGHTS=weights,weights580 CLEAR=2000
avg-580_wsumThe COMBINE action with label avg-580_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-580_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights580 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-580_weightThe CUSTOM action with label avg-580_weight calculates the following quantities:| Quantity | Type | Description |
| avg-580_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-580_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-580_denomThe ACCUMULATE action with label avg-580_denom calculates the following quantities:| Quantity | Type | Description |
| avg-580_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-580_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=2000
avg-580_prodThe CUSTOM action with label avg-580_prod calculates the following quantities:| Quantity | Type | Description |
| avg-580_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-580_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-580_numerThe ACCUMULATE action with label avg-580_numer calculates the following quantities:| Quantity | Type | Description |
| avg-580_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-580_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=2000
avg-580The CUSTOM action with label avg-580 calculates the following quantities:| Quantity | Type | Description |
| avg-580 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-580_numer,avg-580_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-580,weights,weights580 FILEthe name of the file on which to output these quantities=COLVAR580 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights585The REWEIGHT_TEMP_PRESS action with label weights585 calculates the following quantities:| Quantity | Type | Description |
| weights585 | 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=500 REWEIGHT_TEMPReweighting temperature=585 ENERGYEnergy=energyshift
avg-585The AVERAGE action with label avg-585 calculates the following quantities:| Quantity | Type | Description |
| avg-585 | 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,weights585 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-585: 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,weights585 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-585: AVERAGE ARG=energy LOGWEIGHTS=weights,weights585 CLEAR=2000
avg-585_wsumThe COMBINE action with label avg-585_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-585_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights585 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-585_weightThe CUSTOM action with label avg-585_weight calculates the following quantities:| Quantity | Type | Description |
| avg-585_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-585_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-585_denomThe ACCUMULATE action with label avg-585_denom calculates the following quantities:| Quantity | Type | Description |
| avg-585_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-585_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=2000
avg-585_prodThe CUSTOM action with label avg-585_prod calculates the following quantities:| Quantity | Type | Description |
| avg-585_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-585_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-585_numerThe ACCUMULATE action with label avg-585_numer calculates the following quantities:| Quantity | Type | Description |
| avg-585_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-585_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=2000
avg-585The CUSTOM action with label avg-585 calculates the following quantities:| Quantity | Type | Description |
| avg-585 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-585_numer,avg-585_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-585,weights,weights585 FILEthe name of the file on which to output these quantities=COLVAR585 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights590The REWEIGHT_TEMP_PRESS action with label weights590 calculates the following quantities:| Quantity | Type | Description |
| weights590 | 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=500 REWEIGHT_TEMPReweighting temperature=590 ENERGYEnergy=energyshift
avg-590The AVERAGE action with label avg-590 calculates the following quantities:| Quantity | Type | Description |
| avg-590 | 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,weights590 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-590: 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,weights590 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-590: AVERAGE ARG=energy LOGWEIGHTS=weights,weights590 CLEAR=2000
avg-590_wsumThe COMBINE action with label avg-590_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-590_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights590 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-590_weightThe CUSTOM action with label avg-590_weight calculates the following quantities:| Quantity | Type | Description |
| avg-590_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-590_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-590_denomThe ACCUMULATE action with label avg-590_denom calculates the following quantities:| Quantity | Type | Description |
| avg-590_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-590_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=2000
avg-590_prodThe CUSTOM action with label avg-590_prod calculates the following quantities:| Quantity | Type | Description |
| avg-590_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-590_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-590_numerThe ACCUMULATE action with label avg-590_numer calculates the following quantities:| Quantity | Type | Description |
| avg-590_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-590_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=2000
avg-590The CUSTOM action with label avg-590 calculates the following quantities:| Quantity | Type | Description |
| avg-590 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-590_numer,avg-590_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-590,weights,weights590 FILEthe name of the file on which to output these quantities=COLVAR590 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights595The REWEIGHT_TEMP_PRESS action with label weights595 calculates the following quantities:| Quantity | Type | Description |
| weights595 | 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=500 REWEIGHT_TEMPReweighting temperature=595 ENERGYEnergy=energyshift
avg-595The AVERAGE action with label avg-595 calculates the following quantities:| Quantity | Type | Description |
| avg-595 | 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,weights595 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-595: 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,weights595 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-595: AVERAGE ARG=energy LOGWEIGHTS=weights,weights595 CLEAR=2000
avg-595_wsumThe COMBINE action with label avg-595_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-595_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights595 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-595_weightThe CUSTOM action with label avg-595_weight calculates the following quantities:| Quantity | Type | Description |
| avg-595_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-595_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-595_denomThe ACCUMULATE action with label avg-595_denom calculates the following quantities:| Quantity | Type | Description |
| avg-595_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-595_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=2000
avg-595_prodThe CUSTOM action with label avg-595_prod calculates the following quantities:| Quantity | Type | Description |
| avg-595_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-595_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-595_numerThe ACCUMULATE action with label avg-595_numer calculates the following quantities:| Quantity | Type | Description |
| avg-595_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-595_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=2000
avg-595The CUSTOM action with label avg-595 calculates the following quantities:| Quantity | Type | Description |
| avg-595 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-595_numer,avg-595_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-595,weights,weights595 FILEthe name of the file on which to output these quantities=COLVAR595 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
weights600The REWEIGHT_TEMP_PRESS action with label weights600 calculates the following quantities:| Quantity | Type | Description |
| weights600 | 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=500 REWEIGHT_TEMPReweighting temperature=600 ENERGYEnergy=energyshift
avg-600The AVERAGE action with label avg-600 calculates the following quantities:| Quantity | Type | Description |
| avg-600 | 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,weights600 CLEAR the frequency with whihc to clear the data that is being averaged=2000
avg-600: 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,weights600 CLEAR the frequency with whihc to clear the data that is being averaged=2000 STRIDE the frequency with which to store data for averaging=1
# avg-600: AVERAGE ARG=energy LOGWEIGHTS=weights,weights600 CLEAR=2000
avg-600_wsumThe COMBINE action with label avg-600_wsum calculates the following quantities:| Quantity | Type | Description |
| avg-600_wsum | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=weights,weights600 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
avg-600_weightThe CUSTOM action with label avg-600_weight calculates the following quantities:| Quantity | Type | Description |
| avg-600_weight | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-600_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-600_denomThe ACCUMULATE action with label avg-600_denom calculates the following quantities:| Quantity | Type | Description |
| avg-600_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-600_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=2000
avg-600_prodThe CUSTOM action with label avg-600_prod calculates the following quantities:| Quantity | Type | Description |
| avg-600_prod | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=energy,avg-600_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-600_numerThe ACCUMULATE action with label avg-600_numer calculates the following quantities:| Quantity | Type | Description |
| avg-600_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-600_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=2000
avg-600The CUSTOM action with label avg-600 calculates the following quantities:| Quantity | Type | Description |
| avg-600 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=avg-600_numer,avg-600_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-600,weights,weights600 FILEthe name of the file on which to output these quantities=COLVAR600 STRIDE the frequency with which the quantities of interest should be output=2000 FMTthe format that should be used to output real numbers=%16.10f
