PLUMED-NEST

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=plumed
Enables 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: 
READ
Read quantities from a colvar file. This action has hidden defaults. More details
 
FILE
the name of the file from which to read these quantities
=../COLVARtrim 
VALUES
the values to read from the file
=energy  
IGNORE_TIME
 ignore the time in the colvar file
energy: 
READ
Read quantities from a colvar file. This action uses the defaults shown here. More details
 
FILE
the name of the file from which to read these quantities
=../COLVARtrim 
VALUES
the 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: 
READ
Read quantities from a colvar file. This action has hidden defaults. More details
 
FILE
the name of the file from which to read these quantities
=../COLVARtrim 
VALUES
the values to read from the file
=b1.bias  
IGNORE_TIME
 ignore the time in the colvar file
b1: 
READ
Read quantities from a colvar file. This action uses the defaults shown here. More details
 
FILE
the name of the file from which to read these quantities
=../COLVARtrim 
VALUES
the 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: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=energy 
PARAMETERS
 the parameters of the arguments in your function
=-24300 
PERIODIC
if 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_BIAS
Calculate weights for ensemble averages that negate the effect the bias has on the region of phase space explored More details
 
TEMP
the system temperature
=500 
ARG
 the biases that must be taken into account when reweighting
=b1.bias

PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
 
FILE
the name of the file on which to output these quantities
=COLVAR 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=400 
ENERGY
Energy
=energyshift
avg-400The AVERAGE action with label avg-400 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-400
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-400: AVERAGE ARG=energy LOGWEIGHTS=weights,weights400 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-400_wsumThe COMBINE action with label avg-400_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-400_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights400 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-400_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-400_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-400_numer,avg-400_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-400,weights,weights400 
FILE
the name of the file on which to output these quantities
=COLVAR400 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=405 
ENERGY
Energy
=energyshift
avg-405The AVERAGE action with label avg-405 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-405
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-405: AVERAGE ARG=energy LOGWEIGHTS=weights,weights405 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-405_wsumThe COMBINE action with label avg-405_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-405_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights405 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-405_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-405_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-405_numer,avg-405_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-405,weights,weights405 
FILE
the name of the file on which to output these quantities
=COLVAR405 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=410 
ENERGY
Energy
=energyshift
avg-410The AVERAGE action with label avg-410 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-410
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-410: AVERAGE ARG=energy LOGWEIGHTS=weights,weights410 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-410_wsumThe COMBINE action with label avg-410_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-410_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights410 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-410_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-410_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-410_numer,avg-410_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-410,weights,weights410 
FILE
the name of the file on which to output these quantities
=COLVAR410 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=415 
ENERGY
Energy
=energyshift
avg-415The AVERAGE action with label avg-415 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-415
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-415: AVERAGE ARG=energy LOGWEIGHTS=weights,weights415 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-415_wsumThe COMBINE action with label avg-415_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-415_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights415 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-415_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-415_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-415_numer,avg-415_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-415,weights,weights415 
FILE
the name of the file on which to output these quantities
=COLVAR415 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=420 
ENERGY
Energy
=energyshift
avg-420The AVERAGE action with label avg-420 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-420
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-420: AVERAGE ARG=energy LOGWEIGHTS=weights,weights420 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-420_wsumThe COMBINE action with label avg-420_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-420_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights420 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-420_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-420_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-420_numer,avg-420_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-420,weights,weights420 
FILE
the name of the file on which to output these quantities
=COLVAR420 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=425 
ENERGY
Energy
=energyshift
avg-425The AVERAGE action with label avg-425 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-425
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-425: AVERAGE ARG=energy LOGWEIGHTS=weights,weights425 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-425_wsumThe COMBINE action with label avg-425_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-425_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights425 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-425_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-425_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-425_numer,avg-425_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-425,weights,weights425 
FILE
the name of the file on which to output these quantities
=COLVAR425 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=430 
ENERGY
Energy
=energyshift
avg-430The AVERAGE action with label avg-430 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-430
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-430: AVERAGE ARG=energy LOGWEIGHTS=weights,weights430 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-430_wsumThe COMBINE action with label avg-430_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-430_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights430 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-430_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-430_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-430_numer,avg-430_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-430,weights,weights430 
FILE
the name of the file on which to output these quantities
=COLVAR430 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=435 
ENERGY
Energy
=energyshift
avg-435The AVERAGE action with label avg-435 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-435
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-435: AVERAGE ARG=energy LOGWEIGHTS=weights,weights435 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-435_wsumThe COMBINE action with label avg-435_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-435_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights435 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-435_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-435_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-435_numer,avg-435_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-435,weights,weights435 
FILE
the name of the file on which to output these quantities
=COLVAR435 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=440 
ENERGY
Energy
=energyshift
avg-440The AVERAGE action with label avg-440 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-440
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-440: AVERAGE ARG=energy LOGWEIGHTS=weights,weights440 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-440_wsumThe COMBINE action with label avg-440_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-440_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights440 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-440_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-440_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-440_numer,avg-440_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-440,weights,weights440 
FILE
the name of the file on which to output these quantities
=COLVAR440 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=445 
ENERGY
Energy
=energyshift
avg-445The AVERAGE action with label avg-445 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-445
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-445: AVERAGE ARG=energy LOGWEIGHTS=weights,weights445 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-445_wsumThe COMBINE action with label avg-445_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-445_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights445 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-445_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-445_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-445_numer,avg-445_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-445,weights,weights445 
FILE
the name of the file on which to output these quantities
=COLVAR445 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=450 
ENERGY
Energy
=energyshift
avg-450The AVERAGE action with label avg-450 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-450
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-450: AVERAGE ARG=energy LOGWEIGHTS=weights,weights450 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-450_wsumThe COMBINE action with label avg-450_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-450_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights450 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-450_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-450_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-450_numer,avg-450_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-450,weights,weights450 
FILE
the name of the file on which to output these quantities
=COLVAR450 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=455 
ENERGY
Energy
=energyshift
avg-455The AVERAGE action with label avg-455 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-455
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-455: AVERAGE ARG=energy LOGWEIGHTS=weights,weights455 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-455_wsumThe COMBINE action with label avg-455_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-455_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights455 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-455_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-455_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-455_numer,avg-455_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-455,weights,weights455 
FILE
the name of the file on which to output these quantities
=COLVAR455 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=460 
ENERGY
Energy
=energyshift
avg-460The AVERAGE action with label avg-460 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-460
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-460: AVERAGE ARG=energy LOGWEIGHTS=weights,weights460 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-460_wsumThe COMBINE action with label avg-460_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-460_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights460 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-460_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-460_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-460_numer,avg-460_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-460,weights,weights460 
FILE
the name of the file on which to output these quantities
=COLVAR460 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=465 
ENERGY
Energy
=energyshift
avg-465The AVERAGE action with label avg-465 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-465
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-465: AVERAGE ARG=energy LOGWEIGHTS=weights,weights465 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-465_wsumThe COMBINE action with label avg-465_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-465_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights465 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-465_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-465_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-465_numer,avg-465_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-465,weights,weights465 
FILE
the name of the file on which to output these quantities
=COLVAR465 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=470 
ENERGY
Energy
=energyshift
avg-470The AVERAGE action with label avg-470 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-470
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-470: AVERAGE ARG=energy LOGWEIGHTS=weights,weights470 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-470_wsumThe COMBINE action with label avg-470_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-470_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights470 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-470_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-470_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-470_numer,avg-470_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-470,weights,weights470 
FILE
the name of the file on which to output these quantities
=COLVAR470 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=475 
ENERGY
Energy
=energyshift
avg-475The AVERAGE action with label avg-475 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-475
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-475: AVERAGE ARG=energy LOGWEIGHTS=weights,weights475 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-475_wsumThe COMBINE action with label avg-475_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-475_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights475 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-475_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-475_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-475_numer,avg-475_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-475,weights,weights475 
FILE
the name of the file on which to output these quantities
=COLVAR475 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=480 
ENERGY
Energy
=energyshift
avg-480The AVERAGE action with label avg-480 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-480
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-480: AVERAGE ARG=energy LOGWEIGHTS=weights,weights480 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-480_wsumThe COMBINE action with label avg-480_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-480_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights480 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-480_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-480_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-480_numer,avg-480_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-480,weights,weights480 
FILE
the name of the file on which to output these quantities
=COLVAR480 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=485 
ENERGY
Energy
=energyshift
avg-485The AVERAGE action with label avg-485 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-485
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-485: AVERAGE ARG=energy LOGWEIGHTS=weights,weights485 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-485_wsumThe COMBINE action with label avg-485_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-485_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights485 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-485_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-485_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-485_numer,avg-485_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-485,weights,weights485 
FILE
the name of the file on which to output these quantities
=COLVAR485 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=490 
ENERGY
Energy
=energyshift
avg-490The AVERAGE action with label avg-490 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-490
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-490: AVERAGE ARG=energy LOGWEIGHTS=weights,weights490 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-490_wsumThe COMBINE action with label avg-490_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-490_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights490 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-490_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-490_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-490_numer,avg-490_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-490,weights,weights490 
FILE
the name of the file on which to output these quantities
=COLVAR490 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=495 
ENERGY
Energy
=energyshift
avg-495The AVERAGE action with label avg-495 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-495
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-495: AVERAGE ARG=energy LOGWEIGHTS=weights,weights495 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-495_wsumThe COMBINE action with label avg-495_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-495_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights495 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-495_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-495_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-495_numer,avg-495_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-495,weights,weights495 
FILE
the name of the file on which to output these quantities
=COLVAR495 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=500 
ENERGY
Energy
=energyshift
avg-500The AVERAGE action with label avg-500 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-500
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-500: AVERAGE ARG=energy LOGWEIGHTS=weights,weights500 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-500_wsumThe COMBINE action with label avg-500_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-500_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights500 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-500_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-500_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-500_numer,avg-500_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-500,weights,weights500 
FILE
the name of the file on which to output these quantities
=COLVAR500 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=505 
ENERGY
Energy
=energyshift
avg-505The AVERAGE action with label avg-505 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-505
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-505: AVERAGE ARG=energy LOGWEIGHTS=weights,weights505 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-505_wsumThe COMBINE action with label avg-505_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-505_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights505 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-505_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-505_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-505_numer,avg-505_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-505,weights,weights505 
FILE
the name of the file on which to output these quantities
=COLVAR505 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=510 
ENERGY
Energy
=energyshift
avg-510The AVERAGE action with label avg-510 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-510
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-510: AVERAGE ARG=energy LOGWEIGHTS=weights,weights510 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-510_wsumThe COMBINE action with label avg-510_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-510_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights510 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-510_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-510_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-510_numer,avg-510_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-510,weights,weights510 
FILE
the name of the file on which to output these quantities
=COLVAR510 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=515 
ENERGY
Energy
=energyshift
avg-515The AVERAGE action with label avg-515 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-515
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-515: AVERAGE ARG=energy LOGWEIGHTS=weights,weights515 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-515_wsumThe COMBINE action with label avg-515_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-515_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights515 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-515_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-515_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-515_numer,avg-515_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-515,weights,weights515 
FILE
the name of the file on which to output these quantities
=COLVAR515 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=520 
ENERGY
Energy
=energyshift
avg-520The AVERAGE action with label avg-520 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-520
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-520: AVERAGE ARG=energy LOGWEIGHTS=weights,weights520 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-520_wsumThe COMBINE action with label avg-520_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-520_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights520 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-520_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-520_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-520_numer,avg-520_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-520,weights,weights520 
FILE
the name of the file on which to output these quantities
=COLVAR520 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=525 
ENERGY
Energy
=energyshift
avg-525The AVERAGE action with label avg-525 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-525
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-525: AVERAGE ARG=energy LOGWEIGHTS=weights,weights525 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-525_wsumThe COMBINE action with label avg-525_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-525_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights525 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-525_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-525_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-525_numer,avg-525_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-525,weights,weights525 
FILE
the name of the file on which to output these quantities
=COLVAR525 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=530 
ENERGY
Energy
=energyshift
avg-530The AVERAGE action with label avg-530 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-530
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-530: AVERAGE ARG=energy LOGWEIGHTS=weights,weights530 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-530_wsumThe COMBINE action with label avg-530_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-530_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights530 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-530_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-530_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-530_numer,avg-530_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-530,weights,weights530 
FILE
the name of the file on which to output these quantities
=COLVAR530 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=535 
ENERGY
Energy
=energyshift
avg-535The AVERAGE action with label avg-535 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-535
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-535: AVERAGE ARG=energy LOGWEIGHTS=weights,weights535 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-535_wsumThe COMBINE action with label avg-535_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-535_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights535 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-535_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-535_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-535_numer,avg-535_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-535,weights,weights535 
FILE
the name of the file on which to output these quantities
=COLVAR535 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=540 
ENERGY
Energy
=energyshift
avg-540The AVERAGE action with label avg-540 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-540
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-540: AVERAGE ARG=energy LOGWEIGHTS=weights,weights540 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-540_wsumThe COMBINE action with label avg-540_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-540_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights540 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-540_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-540_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-540_numer,avg-540_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-540,weights,weights540 
FILE
the name of the file on which to output these quantities
=COLVAR540 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=545 
ENERGY
Energy
=energyshift
avg-545The AVERAGE action with label avg-545 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-545
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-545: AVERAGE ARG=energy LOGWEIGHTS=weights,weights545 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-545_wsumThe COMBINE action with label avg-545_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-545_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights545 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-545_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-545_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-545_numer,avg-545_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-545,weights,weights545 
FILE
the name of the file on which to output these quantities
=COLVAR545 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=550 
ENERGY
Energy
=energyshift
avg-550The AVERAGE action with label avg-550 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-550
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-550: AVERAGE ARG=energy LOGWEIGHTS=weights,weights550 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-550_wsumThe COMBINE action with label avg-550_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-550_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights550 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-550_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-550_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-550_numer,avg-550_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-550,weights,weights550 
FILE
the name of the file on which to output these quantities
=COLVAR550 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=555 
ENERGY
Energy
=energyshift
avg-555The AVERAGE action with label avg-555 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-555
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-555: AVERAGE ARG=energy LOGWEIGHTS=weights,weights555 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-555_wsumThe COMBINE action with label avg-555_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-555_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights555 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-555_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-555_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-555_numer,avg-555_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-555,weights,weights555 
FILE
the name of the file on which to output these quantities
=COLVAR555 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=560 
ENERGY
Energy
=energyshift
avg-560The AVERAGE action with label avg-560 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-560
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-560: AVERAGE ARG=energy LOGWEIGHTS=weights,weights560 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-560_wsumThe COMBINE action with label avg-560_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-560_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights560 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-560_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-560_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-560_numer,avg-560_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-560,weights,weights560 
FILE
the name of the file on which to output these quantities
=COLVAR560 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=565 
ENERGY
Energy
=energyshift
avg-565The AVERAGE action with label avg-565 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-565
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-565: AVERAGE ARG=energy LOGWEIGHTS=weights,weights565 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-565_wsumThe COMBINE action with label avg-565_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-565_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights565 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-565_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-565_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-565_numer,avg-565_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-565,weights,weights565 
FILE
the name of the file on which to output these quantities
=COLVAR565 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=570 
ENERGY
Energy
=energyshift
avg-570The AVERAGE action with label avg-570 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-570
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-570: AVERAGE ARG=energy LOGWEIGHTS=weights,weights570 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-570_wsumThe COMBINE action with label avg-570_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-570_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights570 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-570_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-570_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-570_numer,avg-570_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-570,weights,weights570 
FILE
the name of the file on which to output these quantities
=COLVAR570 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=575 
ENERGY
Energy
=energyshift
avg-575The AVERAGE action with label avg-575 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-575
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-575: AVERAGE ARG=energy LOGWEIGHTS=weights,weights575 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-575_wsumThe COMBINE action with label avg-575_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-575_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights575 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-575_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-575_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-575_numer,avg-575_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-575,weights,weights575 
FILE
the name of the file on which to output these quantities
=COLVAR575 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=580 
ENERGY
Energy
=energyshift
avg-580The AVERAGE action with label avg-580 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-580
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-580: AVERAGE ARG=energy LOGWEIGHTS=weights,weights580 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-580_wsumThe COMBINE action with label avg-580_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-580_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights580 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-580_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-580_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-580_numer,avg-580_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-580,weights,weights580 
FILE
the name of the file on which to output these quantities
=COLVAR580 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=585 
ENERGY
Energy
=energyshift
avg-585The AVERAGE action with label avg-585 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-585
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-585: AVERAGE ARG=energy LOGWEIGHTS=weights,weights585 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-585_wsumThe COMBINE action with label avg-585_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-585_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights585 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-585_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-585_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-585_numer,avg-585_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-585,weights,weights585 
FILE
the name of the file on which to output these quantities
=COLVAR585 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=590 
ENERGY
Energy
=energyshift
avg-590The AVERAGE action with label avg-590 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-590
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-590: AVERAGE ARG=energy LOGWEIGHTS=weights,weights590 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-590_wsumThe COMBINE action with label avg-590_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-590_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights590 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-590_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-590_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-590_numer,avg-590_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-590,weights,weights590 
FILE
the name of the file on which to output these quantities
=COLVAR590 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=595 
ENERGY
Energy
=energyshift
avg-595The AVERAGE action with label avg-595 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-595
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-595: AVERAGE ARG=energy LOGWEIGHTS=weights,weights595 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-595_wsumThe COMBINE action with label avg-595_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-595_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights595 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-595_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-595_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-595_numer,avg-595_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-595,weights,weights595 
FILE
the name of the file on which to output these quantities
=COLVAR595 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the 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_PRESS
Calculate weights for ensemble averages at temperatures and/or pressures different than those used in your original simulation. More details
 
TEMP
the system temperature
=500 
REWEIGHT_TEMP
Reweighting temperature
=600 
ENERGY
Energy
=energyshift
avg-600The AVERAGE action with label avg-600 calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-600
scalar
the value of the average: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and it has hidden defaults. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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: 
AVERAGE
Calculate the ensemble average of a collective variable This action is a shortcut and uses the defaults shown here. More details
 
ARG
the quantity that is being averaged
=energy 
LOGWEIGHTS
the 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
# PLUMED interprets the command:
# avg-600: AVERAGE ARG=energy LOGWEIGHTS=weights,weights600 CLEAR=2000
# as follows (Click the red comment above to revert to the short version of the input):
avg-600_wsumThe COMBINE action with label avg-600_wsum calculates the following quantities:
 Quantity   
 Type   
 Description  
avg-600_wsum
scalar
a linear compbination: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=weights,weights600 
PERIODIC
if 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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-600_wsum 
FUNC
the function you wish to evaluate
=exp(x 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=energy,avg-600_weight 
FUNC
the function you wish to evaluate
=x*y 
PERIODIC
if 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: 
ACCUMULATE
Sum the elements of this value over the course of the trajectory More details
 
ARG
the input for this action is the scalar output from one or more other actions
=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: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=avg-600_numer,avg-600_denom 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=avg-600,weights,weights600 
FILE
the name of the file on which to output these quantities
=COLVAR600 
STRIDE
 the frequency with which the quantities of interest should be output
=2000 
FMT
the format that should be used to output real numbers
=%16.10f