PLUMED-NEST-TEST-SITE

Project ID: plumID:21.002
Source: Crystallization/IceIh/96molecules/Multithermal/plumed.dat
Originally used with PLUMED version: 2.8
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

#SETTINGS NREPLICAS=2
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 

#RESTART

vol: 
VOLUME
Calculate the volume of the simulation box. More details

The VOLUME action with label vol calculates the volume of simulation box
ENVIRONMENTSIMILARITY
Measure how similar the environment around atoms is to that found in some reference crystal structure. This action is a shortcut and it has hidden defaults. More details
 ...
 
SPECIES
this keyword is used for colvars such as coordination number
=1-288:3
 
SIGMA
 the width to use for the gaussian kernels
=0.052
 
CRYSTAL_STRUCTURE
 Targeted crystal structure
=CUSTOM
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=refcv
 
REFERENCE_1
PDB files with relative distances from central atom
=env1h.pdb
 
REFERENCE_2
PDB files with relative distances from central atom
=env2h.pdb
 
REFERENCE_3
PDB files with relative distances from central atom
=env3h.pdb
 
REFERENCE_4
PDB files with relative distances from central atom
=env4h.pdb
 
MORE_THAN
calculate the number of variables that are more than a certain target value
={RATIONAL R_0=0.5 NN=8 MM=16}
 
MEAN
 calculate the mean of all the quantities
... ENVIRONMENTSIMILARITY
The ENVIRONMENTSIMILARITY action with label refcv calculates the following quantities:
 Quantity   
 Description  
refcv.morethan
the number of colvars that have a value more than a threshold
refcv.mean
the mean of the colvars
ENVIRONMENTSIMILARITY
Measure how similar the environment around atoms is to that found in some reference crystal structure. This action is a shortcut and uses the defaults shown here. More details
 ...
 
SPECIES
this keyword is used for colvars such as coordination number
=1-288:3
 
SIGMA
 the width to use for the gaussian kernels
=0.052
 
CRYSTAL_STRUCTURE
 Targeted crystal structure
=CUSTOM
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=refcv
 
REFERENCE_1
PDB files with relative distances from central atom
=env1h.pdb
 
REFERENCE_2
PDB files with relative distances from central atom
=env2h.pdb
 
REFERENCE_3
PDB files with relative distances from central atom
=env3h.pdb
 
REFERENCE_4
PDB files with relative distances from central atom
=env4h.pdb
 
MORE_THAN
calculate the number of variables that are more than a certain target value
={RATIONAL R_0=0.5 NN=8 MM=16}
 
MEAN
 calculate the mean of all the quantities
 
CUTOFF
 how many multiples of sigma would you like to consider beyond the maximum distance in the environment
=3 
LCUTOFF
 any atoms separated by less than this tolerance should be ignored
=0.0001 
LAMBDA
 Lambda parameter
=100
... ENVIRONMENTSIMILARITY
# PLUMED interprets the command:
# ENVIRONMENTSIMILARITY ...
#  SPECIES=1-288:3
#  SIGMA=0.052
#  CRYSTAL_STRUCTURE=CUSTOM
#  LABEL=refcv
#  REFERENCE_1=env1h.pdb
#  REFERENCE_2=env2h.pdb
#  REFERENCE_3=env3h.pdb
#  REFERENCE_4=env4h.pdb
#  MORE_THAN={RATIONAL R_0=0.5 NN=8 MM=16}
#  MEAN
# ... ENVIRONMENTSIMILARITY
# as follows (Click the red comment above to revert to the short version of the input):
refcv_cmat: 
DISTANCE_MATRIX
Calculate a matrix of distances More details
 
COMPONENTS
 also calculate the components of the vector connecting the atoms in the contact matrix
 
GROUP
the atoms for which you would like to calculate the adjacency matrix
=1-288:3 
CUTOFF
 ignore distances that have a value larger than this cutoff
=0.6145 
The DISTANCE_MATRIX action with label refcv_cmat calculates the following quantities:
 Quantity   
 Description  
refcv_cmat.w
a matrix containing the weights for the bonds between each pair of atoms
refcv_cmat.x
the projection of the bond on the x axis
refcv_cmat.y
the projection of the bond on the y axis
refcv_cmat.z
the projection of the bond on the z axis
refcv_cmat.value
a matrix containing the weights for the bonds between each pair of atomsrefcv_grp: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1-288:3 
The GROUP action with label refcv_grp calculates somethingrefcv_ones: 
ONES
Create a constant vector with all elements equal to one More details
 
SIZE
the number of ones that you would like to create
=96
The ONES action with label refcv_ones calculates the following quantities:
 Quantity   
 Description  
refcv_ones.value
a vector of ones with the required number of elementsrefcv_matenv1: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w 
VAR
the names to give each of the arguments in the function
=x,y,z,w 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
FUNC
the function you wish to evaluate
=(step(w-0.0001)*step(0.6145-w)/17)*(exp(-((x--0.4486)^2+(y-0)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y--0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y--0.1296)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y--0.1296)^2+(z--0.0917)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y--0.1296)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y-0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z--0.4585)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z-0.2751)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0.2594)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0.2594)^2+(z--0.0917)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0.2594)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.1296)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.1296)^2+(z--0.0917)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.1296)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.002704 
The CUSTOM action with label refcv_matenv1 calculates the following quantities:
 Quantity   
 Description  
refcv_matenv1.value
an arbitrary functionrefcv_env1: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv_matenv1,refcv_ones 
The MATRIX_VECTOR_PRODUCT action with label refcv_env1 calculates the following quantities:
 Quantity   
 Description  
refcv_env1.value
the vector that is obtained by taking the product between the matrix and the vector that were input
refcv_env1..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsrefcv_matenv2: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w 
VAR
the names to give each of the arguments in the function
=x,y,z,w 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
FUNC
the function you wish to evaluate
=(step(w-0.0001)*step(0.6145-w)/17)*(exp(-((x--0.4486)^2+(y-0)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y--0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y-0.1297)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y-0.1297)^2+(z--0.0917)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y-0.1297)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x--0.2239)^2+(y-0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0)^2+(y--0.2594)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0)^2+(y--0.2594)^2+(z--0.0917)^2)/(4*0.002704))+exp(-((x-0)^2+(y--0.2594)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z--0.4585)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z-0.2751)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.1297)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.1297)^2+(z--0.0917)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.1297)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.002704 
The CUSTOM action with label refcv_matenv2 calculates the following quantities:
 Quantity   
 Description  
refcv_matenv2.value
an arbitrary functionrefcv_env2: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv_matenv2,refcv_ones 
The MATRIX_VECTOR_PRODUCT action with label refcv_env2 calculates the following quantities:
 Quantity   
 Description  
refcv_env2.value
the vector that is obtained by taking the product between the matrix and the vector that were input
refcv_env2..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsrefcv_matenv3: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w 
VAR
the names to give each of the arguments in the function
=x,y,z,w 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
FUNC
the function you wish to evaluate
=(step(w-0.0001)*step(0.6145-w)/17)*(exp(-((x--0.4485)^2+(y-0)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y-0.1296)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y-0.1296)^2+(z-0.0917)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y-0.1296)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0)^2+(y--0.2594)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0)^2+(y--0.2594)^2+(z-0.0917)^2)/(4*0.002704))+exp(-((x-0)^2+(y--0.2594)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z--0.2751)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z-0.4585)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.1296)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.1296)^2+(z-0.0917)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.1296)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.002704 
The CUSTOM action with label refcv_matenv3 calculates the following quantities:
 Quantity   
 Description  
refcv_matenv3.value
an arbitrary functionrefcv_env3: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv_matenv3,refcv_ones 
The MATRIX_VECTOR_PRODUCT action with label refcv_env3 calculates the following quantities:
 Quantity   
 Description  
refcv_env3.value
the vector that is obtained by taking the product between the matrix and the vector that were input
refcv_env3..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsrefcv_matenv4: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w 
VAR
the names to give each of the arguments in the function
=x,y,z,w 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
FUNC
the function you wish to evaluate
=(step(w-0.0001)*step(0.6145-w)/17)*(exp(-((x--0.4485)^2+(y-0)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y--0.1297)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y--0.1297)^2+(z-0.0917)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y--0.1297)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x--0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z--0.2751)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0)^2+(z-0.4585)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0.2594)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0.2594)^2+(z-0.0917)^2)/(4*0.002704))+exp(-((x-0)^2+(y-0.2594)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.1297)^2+(z--0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.1297)^2+(z-0.0917)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y--0.1297)^2+(z-0.3668)^2)/(4*0.002704))+exp(-((x-0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.002704 
The CUSTOM action with label refcv_matenv4 calculates the following quantities:
 Quantity   
 Description  
refcv_matenv4.value
an arbitrary functionrefcv_env4: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv_matenv4,refcv_ones 
The MATRIX_VECTOR_PRODUCT action with label refcv_env4 calculates the following quantities:
 Quantity   
 Description  
refcv_env4.value
the vector that is obtained by taking the product between the matrix and the vector that were input
refcv_env4..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsrefcv: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv_env1,refcv_env2,refcv_env3,refcv_env4 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
VAR
the names to give each of the arguments in the function
=v1,v2,v3,v4 
FUNC
the function you wish to evaluate
=(1/100)*log(exp(100*v1)+exp(100*v2)+exp(100*v3)+exp(100*v4 
refcv_mt: 
MORE_THAN
Use a switching function to determine how many of the input variables are more than a certain cutoff. More details
 
ARG
the input to this function
=refcv 
SWITCH
This keyword is used if you want to employ an alternative to the continuous swiching function defined above
={RATIONAL R_0=0.5 NN=8 MM=16} 
The MORE_THAN action with label refcv_mt calculates the following quantities:
 Quantity   
 Description  
refcv_mt.value
a function that is one if the if the input is more than a thresholdrefcv_morethan: 
SUM
Calculate the sum of the arguments More details
 
ARG
the input to this function
=refcv_mt 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The SUM action with label refcv_morethan calculates the following quantities:
 Quantity   
 Description  
refcv_morethan.value
the sumrefcv_mean: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=refcv 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
# Construct a bias potential

The MEAN action with label refcv_mean calculates the following quantities:
 Quantity   
 Description  
refcv_mean.value
the sumenergy: 
ENERGY
Calculate the total potential energy of the simulation box. More details

# Construct bias potential with OPS

The ENERGY action with label energy calculates somethingecv: 
ECV_MULTITHERMAL_MULTIBARIC
Expand a simulation to sample multiple temperatures and pressures. More details
 ...
   
ARG
the labels of the potential energy and of the volume of the system
=energy,vol 
   
TEMP
 temperature
=330 
   
TEMP_MIN
the minimum of the temperature range
=300 
   
TEMP_MAX
the maximum of the temperature range
=350 
   
PRESSURE
pressure
=0.06022140857
   
PRESSURE_MIN
the minimum of the pressure range
=0.06022140857
   
PRESSURE_MAX
the maximum of the pressure range
=0.06022140857
...

The ECV_MULTITHERMAL_MULTIBARIC action with label ecv calculates the following quantities:
 Quantity   
 Description  
ecv..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsecv2: 
ECV_UMBRELLAS_LINE
Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. This action has hidden defaults. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv.morethan 
CV_MIN
the minimum of the CV range to be explored
=0.0 
CV_MAX
the maximum of the CV range to be explored
=96.0 
SIGMA
sigma of the umbrella Gaussians
=1.0 
BARRIER
a guess of the free energy barrier to be overcome (better to stay higher than lower)
=150 
TEMP
 temperature
=330
The ECV_UMBRELLAS_LINE action with label ecv2 calculates the following quantities:
 Quantity   
 Description  
ecv2..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsecv2: 
ECV_UMBRELLAS_LINE
Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. This action uses the defaults shown here. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv.morethan 
CV_MIN
the minimum of the CV range to be explored
=0.0 
CV_MAX
the maximum of the CV range to be explored
=96.0 
SIGMA
sigma of the umbrella Gaussians
=1.0 
BARRIER
a guess of the free energy barrier to be overcome (better to stay higher than lower)
=150 
TEMP
 temperature
=330  
SPACING
 the distance between umbrellas, in units of SIGMA
=1

opes: 
OPES_EXPANDED
On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More details
 
ARG
the label of the ECVs that define the expansion
=ecv.*,ecv2 
FILE
 a file with the estimate of the relative Delta F for each component of the target and of the global c(t)
=DeltaF.data 
PACE
how often the bias is updated
=100 
WALKERS_MPI
 switch on MPI version of multiple walkers
 
The OPES_EXPANDED action with label opes calculates the following quantities:
 Quantity   
 Description  
opes.bias
the instantaneous value of the bias potentialopes: 
OPES_EXPANDED
On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action uses the defaults shown here. More details
 
ARG
the label of the ECVs that define the expansion
=ecv.*,ecv2 
FILE
 a file with the estimate of the relative Delta F for each component of the target and of the global c(t)
=DeltaF.data 
PACE
how often the bias is updated
=100 
WALKERS_MPI
 switch on MPI version of multiple walkers
  
OBSERVATION_STEPS
 number of unbiased initial PACE steps to collect statistics for initialization
=100 
PRINT_STRIDE
 stride for printing to DELTAFS file, in units of PACE
=100

ENVIRONMENTSIMILARITY
Measure how similar the environment around atoms is to that found in some reference crystal structure. This action is a shortcut and it has hidden defaults. More details
 ...
 
SPECIES
this keyword is used for colvars such as coordination number
=1-288:3
 
SIGMA
 the width to use for the gaussian kernels
=0.052
 
CRYSTAL_STRUCTURE
 Targeted crystal structure
=CUSTOM
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=refcv2
 
REFERENCE_1
PDB files with relative distances from central atom
=env1c.pdb
 
REFERENCE_2
PDB files with relative distances from central atom
=env2c.pdb
 
MORE_THAN
calculate the number of variables that are more than a certain target value
={RATIONAL R_0=0.5 NN=10 MM=20}
 
MEAN
 calculate the mean of all the quantities
... ENVIRONMENTSIMILARITY
The ENVIRONMENTSIMILARITY action with label refcv2 calculates the following quantities:
 Quantity   
 Description  
refcv2.morethan
the number of colvars that have a value more than a threshold
refcv2.mean
the mean of the colvars
ENVIRONMENTSIMILARITY
Measure how similar the environment around atoms is to that found in some reference crystal structure. This action is a shortcut and uses the defaults shown here. More details
 ...
 
SPECIES
this keyword is used for colvars such as coordination number
=1-288:3
 
SIGMA
 the width to use for the gaussian kernels
=0.052
 
CRYSTAL_STRUCTURE
 Targeted crystal structure
=CUSTOM
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=refcv2
 
REFERENCE_1
PDB files with relative distances from central atom
=env1c.pdb
 
REFERENCE_2
PDB files with relative distances from central atom
=env2c.pdb
 
MORE_THAN
calculate the number of variables that are more than a certain target value
={RATIONAL R_0=0.5 NN=10 MM=20}
 
MEAN
 calculate the mean of all the quantities
 
CUTOFF
 how many multiples of sigma would you like to consider beyond the maximum distance in the environment
=3 
LCUTOFF
 any atoms separated by less than this tolerance should be ignored
=0.0001 
LAMBDA
 Lambda parameter
=100
... ENVIRONMENTSIMILARITY
# PLUMED interprets the command:
# ENVIRONMENTSIMILARITY ...
#  SPECIES=1-288:3
#  SIGMA=0.052
#  CRYSTAL_STRUCTURE=CUSTOM
#  LABEL=refcv2
#  REFERENCE_1=env1c.pdb
#  REFERENCE_2=env2c.pdb
#  MORE_THAN={RATIONAL R_0=0.5 NN=10 MM=20}
#  MEAN
# ... ENVIRONMENTSIMILARITY
# as follows (Click the red comment above to revert to the short version of the input):
refcv2_cmat: 
DISTANCE_MATRIX
Calculate a matrix of distances More details
 
COMPONENTS
 also calculate the components of the vector connecting the atoms in the contact matrix
 
GROUP
the atoms for which you would like to calculate the adjacency matrix
=1-288:3 
CUTOFF
 ignore distances that have a value larger than this cutoff
=0.614694 
The DISTANCE_MATRIX action with label refcv2_cmat calculates the following quantities:
 Quantity   
 Description  
refcv2_cmat.w
a matrix containing the weights for the bonds between each pair of atoms
refcv2_cmat.x
the projection of the bond on the x axis
refcv2_cmat.y
the projection of the bond on the y axis
refcv2_cmat.z
the projection of the bond on the z axis
refcv2_cmat.value
a matrix containing the weights for the bonds between each pair of atomsrefcv2_grp: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1-288:3 
The GROUP action with label refcv2_grp calculates somethingrefcv2_ones: 
ONES
Create a constant vector with all elements equal to one More details
 
SIZE
the number of ones that you would like to create
=96
The ONES action with label refcv2_ones calculates the following quantities:
 Quantity   
 Description  
refcv2_ones.value
a vector of ones with the required number of elementsrefcv2_matenv1: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w 
VAR
the names to give each of the arguments in the function
=x,y,z,w 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
FUNC
the function you wish to evaluate
=(step(w-0.0001)*step(0.614694-w)/16)*(exp(-((x--0.4585)^2+(y--0.0001)^2+(z-0.0019)^2)/(4*0.002704))+exp(-((x--0.2307)^2+(y--0.1316)^2+(z--0.3738)^2)/(4*0.002704))+exp(-((x--0.2296)^2+(y--0.1323)^2+(z--0.093)^2)/(4*0.002704))+exp(-((x--0.2293)^2+(y--0.3972)^2+(z-0)^2)/(4*0.002704))+exp(-((x--0.2292)^2+(y-0.397)^2+(z-0.0018)^2)/(4*0.002704))+exp(-((x--0.2278)^2+(y-0.1314)^2+(z-0.3756)^2)/(4*0.002704))+exp(-((x--0.0015)^2+(y-0.2655)^2+(z--0.3737)^2)/(4*0.002704))+exp(-((x--0.0003)^2+(y-0.2649)^2+(z--0.093)^2)/(4*0.002704))+exp(-((x-0.0012)^2+(y--0.0008)^2+(z-0.2809)^2)/(4*0.002704))+exp(-((x-0.0015)^2+(y--0.2657)^2+(z-0.3739)^2)/(4*0.002704))+exp(-((x-0.2278)^2+(y--0.1316)^2+(z--0.3756)^2)/(4*0.002704))+exp(-((x-0.229)^2+(y--0.1323)^2+(z--0.0948)^2)/(4*0.002704))+exp(-((x-0.2293)^2+(y-0.397)^2+(z-0)^2)/(4*0.002704))+exp(-((x-0.2294)^2+(y--0.3972)^2+(z--0.0018)^2)/(4*0.002704))+exp(-((x-0.2309)^2+(y-0.1314)^2+(z-0.3738)^2)/(4*0.002704))+exp(-((x-0.4586)^2+(y--0.0001)^2+(z--0.0018)^2)/(4*0.002704 
The CUSTOM action with label refcv2_matenv1 calculates the following quantities:
 Quantity   
 Description  
refcv2_matenv1.value
an arbitrary functionrefcv2_env1: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv2_matenv1,refcv2_ones 
The MATRIX_VECTOR_PRODUCT action with label refcv2_env1 calculates the following quantities:
 Quantity   
 Description  
refcv2_env1.value
the vector that is obtained by taking the product between the matrix and the vector that were input
refcv2_env1..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsrefcv2_matenv2: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w 
VAR
the names to give each of the arguments in the function
=x,y,z,w 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
FUNC
the function you wish to evaluate
=(step(w-0.0001)*step(0.614694-w)/16)*(exp(-((x--0.4586)^2+(y-0.0001)^2+(z-0.0018)^2)/(4*0.002704))+exp(-((x--0.2308)^2+(y--0.1315)^2+(z--0.3739)^2)/(4*0.002704))+exp(-((x--0.2293)^2+(y--0.3971)^2+(z--0.0001)^2)/(4*0.002704))+exp(-((x--0.2293)^2+(y-0.3971)^2+(z-0.0018)^2)/(4*0.002704))+exp(-((x--0.229)^2+(y-0.1322)^2+(z-0.0947)^2)/(4*0.002704))+exp(-((x--0.2278)^2+(y-0.1315)^2+(z-0.3756)^2)/(4*0.002704))+exp(-((x--0.0015)^2+(y-0.2657)^2+(z--0.3739)^2)/(4*0.002704))+exp(-((x--0.0012)^2+(y-0.0008)^2+(z--0.2809)^2)/(4*0.002704))+exp(-((x-0.0003)^2+(y--0.2649)^2+(z-0.093)^2)/(4*0.002704))+exp(-((x-0.0015)^2+(y--0.2655)^2+(z-0.3737)^2)/(4*0.002704))+exp(-((x-0.2278)^2+(y--0.1315)^2+(z--0.3757)^2)/(4*0.002704))+exp(-((x-0.2292)^2+(y--0.3971)^2+(z--0.0019)^2)/(4*0.002704))+exp(-((x-0.2293)^2+(y-0.3971)^2+(z--0.0001)^2)/(4*0.002704))+exp(-((x-0.2297)^2+(y-0.1322)^2+(z-0.0929)^2)/(4*0.002704))+exp(-((x-0.2307)^2+(y-0.1315)^2+(z-0.3737)^2)/(4*0.002704))+exp(-((x-0.4585)^2+(y-0.0001)^2+(z--0.0019)^2)/(4*0.002704 
The CUSTOM action with label refcv2_matenv2 calculates the following quantities:
 Quantity   
 Description  
refcv2_matenv2.value
an arbitrary functionrefcv2_env2: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=refcv2_matenv2,refcv2_ones 
The MATRIX_VECTOR_PRODUCT action with label refcv2_env2 calculates the following quantities:
 Quantity   
 Description  
refcv2_env2.value
the vector that is obtained by taking the product between the matrix and the vector that were input
refcv2_env2..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsrefcv2: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=refcv2_env1,refcv2_env2 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
VAR
the names to give each of the arguments in the function
=v1,v2 
FUNC
the function you wish to evaluate
=(1/100)*log(exp(100*v1)+exp(100*v2 
refcv2_mt: 
MORE_THAN
Use a switching function to determine how many of the input variables are more than a certain cutoff. More details
 
ARG
the input to this function
=refcv2 
SWITCH
This keyword is used if you want to employ an alternative to the continuous swiching function defined above
={RATIONAL R_0=0.5 NN=10 MM=20} 
The MORE_THAN action with label refcv2_mt calculates the following quantities:
 Quantity   
 Description  
refcv2_mt.value
a function that is one if the if the input is more than a thresholdrefcv2_morethan: 
SUM
Calculate the sum of the arguments More details
 
ARG
the input to this function
=refcv2_mt 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The SUM action with label refcv2_morethan calculates the following quantities:
 Quantity   
 Description  
refcv2_morethan.value
the sumrefcv2_mean: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=refcv2 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
# --- End of included input --- 
The MEAN action with label refcv2_mean calculates the following quantities:
 Quantity   
 Description  
refcv2_mean.value
the sumdiff: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=refcv2.mean,refcv.mean 
FUNC
the function you wish to evaluate
=((x-0.230)/(0.585-0.230)-(y-0.254)/(0.812-0.254 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
The MATHEVAL action with label diff calculates the following quantities:
 Quantity   
 Description  
diff.value
an arbitrary function
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
 
ARG
the arguments on which the bias is acting
=diff 
AT
the positions of the wall
=0.1 
KAPPA
the force constant for the wall
=100000 
EXP
 the powers for the walls
=2 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=uwall

# Avoid other structures
The UPPER_WALLS action with label uwall calculates the following quantities:
 Quantity   
 Description  
uwall.bias
the instantaneous value of the bias potential
uwall.force2
the instantaneous value of the squared force due to this bias potential
Q6
Calculate sixth order Steinhardt parameters. This action is a shortcut. More details
 
SPECIES
this keyword is used for colvars such as coordination number
=1-288:3 
SWITCH
the switching function that it used in the construction of the contact matrix
={CUBIC D_0=0.3 D_MAX=0.35} 
VMEAN
 calculate the norm of the mean vector
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=q6
# PLUMED interprets the command:
# Q6 SPECIES=1-288:3 SWITCH={CUBIC D_0=0.3 D_MAX=0.35} VMEAN LABEL=q6
# as follows (Click the red comment above to revert to the short version of the input):
The Q6 action with label q6 calculates the following quantities:
 Quantity   
 Description  
q6._vmean
the norm of the mean vectorq6_grp: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1-288:3 
The GROUP action with label q6_grp calculates somethingq6_mat: 
CONTACT_MATRIX
Adjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details
 
GROUP
specifies the list of atoms that should be assumed indistinguishable
=1-288:3 
SWITCH
specify the switching function to use between two sets of indistinguishable atoms
={CUBIC D_0=0.3 D_MAX=0.35} 
COMPONENTS
 also calculate the components of the vector connecting the atoms in the contact matrix
 
The CONTACT_MATRIX action with label q6_mat calculates the following quantities:
 Quantity   
 Description  
q6_mat.w
a matrix containing the weights for the bonds between each pair of atoms
q6_mat.x
the projection of the bond on the x axis
q6_mat.y
the projection of the bond on the y axis
q6_mat.z
the projection of the bond on the z axis
q6_mat.value
a matrix containing the weights for the bonds between each pair of atomsq6_sh: 
SPHERICAL_HARMONIC
Calculate the values of all the spherical harmonic funtions for a particular value of l. More details
 
ARG
the input to this function
=q6_mat.x,q6_mat.y,q6_mat.z,q6_mat.w 
L
the value of the angular momentum
=6 
The SPHERICAL_HARMONIC action with label q6_sh calculates the following quantities:
 Quantity   
 Description  
q6_sh.rm
the real parts of the spherical harmonic values with the m value given
q6_sh.im
the real parts of the spherical harmonic values with the m value givenq6_denom_ones: 
ONES
Create a constant vector with all elements equal to one More details
 
SIZE
the number of ones that you would like to create
=96
The ONES action with label q6_denom_ones calculates the following quantities:
 Quantity   
 Description  
q6_denom_ones.value
a vector of ones with the required number of elementsq6_denom: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=q6_mat.w,q6_denom_ones 
The MATRIX_VECTOR_PRODUCT action with label q6_denom calculates the following quantities:
 Quantity   
 Description  
q6_denom.value
the vector that is obtained by taking the product between the matrix and the vector that were input
q6_denom..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsq6_sp: 
MATRIX_VECTOR_PRODUCT
Calculate the product of the matrix and the vector More details
 
ARG
the input for this action is the scalar output from one or more other actions
=q6_sh.*,q6_denom_ones 
The MATRIX_VECTOR_PRODUCT action with label q6_sp calculates the following quantities:
 Quantity   
 Description  
q6_sp.value
the vector that is obtained by taking the product between the matrix and the vector that were input
q6_sp..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsq6_rmn-n6: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-n6,q6_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 
The CUSTOM action with label q6_rmn-n6 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-n6.value
an arbitrary functionq6_imn-n6: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-n6,q6_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 
The CUSTOM action with label q6_imn-n6 calculates the following quantities:
 Quantity   
 Description  
q6_imn-n6.value
an arbitrary functionq6_rmn-n5: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-n5,q6_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 
The CUSTOM action with label q6_rmn-n5 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-n5.value
an arbitrary functionq6_imn-n5: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-n5,q6_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 
The CUSTOM action with label q6_imn-n5 calculates the following quantities:
 Quantity   
 Description  
q6_imn-n5.value
an arbitrary functionq6_rmn-n4: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-n4,q6_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 
The CUSTOM action with label q6_rmn-n4 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-n4.value
an arbitrary functionq6_imn-n4: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-n4,q6_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 
The CUSTOM action with label q6_imn-n4 calculates the following quantities:
 Quantity   
 Description  
q6_imn-n4.value
an arbitrary functionq6_rmn-n3: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-n3,q6_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 
The CUSTOM action with label q6_rmn-n3 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-n3.value
an arbitrary functionq6_imn-n3: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-n3,q6_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 
The CUSTOM action with label q6_imn-n3 calculates the following quantities:
 Quantity   
 Description  
q6_imn-n3.value
an arbitrary functionq6_rmn-n2: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-n2,q6_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 
The CUSTOM action with label q6_rmn-n2 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-n2.value
an arbitrary functionq6_imn-n2: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-n2,q6_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 
The CUSTOM action with label q6_imn-n2 calculates the following quantities:
 Quantity   
 Description  
q6_imn-n2.value
an arbitrary functionq6_rmn-n1: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-n1,q6_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 
The CUSTOM action with label q6_rmn-n1 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-n1.value
an arbitrary functionq6_imn-n1: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-n1,q6_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 
The CUSTOM action with label q6_imn-n1 calculates the following quantities:
 Quantity   
 Description  
q6_imn-n1.value
an arbitrary functionq6_rmn-0: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-0,q6_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 
The CUSTOM action with label q6_rmn-0 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-0.value
an arbitrary functionq6_imn-0: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-0,q6_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 
The CUSTOM action with label q6_imn-0 calculates the following quantities:
 Quantity   
 Description  
q6_imn-0.value
an arbitrary functionq6_rmn-p1: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-p1,q6_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 
The CUSTOM action with label q6_rmn-p1 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-p1.value
an arbitrary functionq6_imn-p1: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-p1,q6_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 
The CUSTOM action with label q6_imn-p1 calculates the following quantities:
 Quantity   
 Description  
q6_imn-p1.value
an arbitrary functionq6_rmn-p2: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-p2,q6_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 
The CUSTOM action with label q6_rmn-p2 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-p2.value
an arbitrary functionq6_imn-p2: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-p2,q6_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 
The CUSTOM action with label q6_imn-p2 calculates the following quantities:
 Quantity   
 Description  
q6_imn-p2.value
an arbitrary functionq6_rmn-p3: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-p3,q6_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 
The CUSTOM action with label q6_rmn-p3 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-p3.value
an arbitrary functionq6_imn-p3: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-p3,q6_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 
The CUSTOM action with label q6_imn-p3 calculates the following quantities:
 Quantity   
 Description  
q6_imn-p3.value
an arbitrary functionq6_rmn-p4: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-p4,q6_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 
The CUSTOM action with label q6_rmn-p4 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-p4.value
an arbitrary functionq6_imn-p4: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-p4,q6_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 
The CUSTOM action with label q6_imn-p4 calculates the following quantities:
 Quantity   
 Description  
q6_imn-p4.value
an arbitrary functionq6_rmn-p5: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-p5,q6_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 
The CUSTOM action with label q6_rmn-p5 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-p5.value
an arbitrary functionq6_imn-p5: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-p5,q6_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 
The CUSTOM action with label q6_imn-p5 calculates the following quantities:
 Quantity   
 Description  
q6_imn-p5.value
an arbitrary functionq6_rmn-p6: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.rm-p6,q6_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 
The CUSTOM action with label q6_rmn-p6 calculates the following quantities:
 Quantity   
 Description  
q6_rmn-p6.value
an arbitrary functionq6_imn-p6: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_sp.im-p6,q6_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 
The CUSTOM action with label q6_imn-p6 calculates the following quantities:
 Quantity   
 Description  
q6_imn-p6.value
an arbitrary functionq6_rms-n6: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-n6 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-n6 calculates the following quantities:
 Quantity   
 Description  
q6_rms-n6.value
the sumq6_ims-n6: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-n6 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-n6 calculates the following quantities:
 Quantity   
 Description  
q6_ims-n6.value
the sumq6_rms-n5: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-n5 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-n5 calculates the following quantities:
 Quantity   
 Description  
q6_rms-n5.value
the sumq6_ims-n5: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-n5 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-n5 calculates the following quantities:
 Quantity   
 Description  
q6_ims-n5.value
the sumq6_rms-n4: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-n4 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-n4 calculates the following quantities:
 Quantity   
 Description  
q6_rms-n4.value
the sumq6_ims-n4: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-n4 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-n4 calculates the following quantities:
 Quantity   
 Description  
q6_ims-n4.value
the sumq6_rms-n3: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-n3 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-n3 calculates the following quantities:
 Quantity   
 Description  
q6_rms-n3.value
the sumq6_ims-n3: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-n3 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-n3 calculates the following quantities:
 Quantity   
 Description  
q6_ims-n3.value
the sumq6_rms-n2: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-n2 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-n2 calculates the following quantities:
 Quantity   
 Description  
q6_rms-n2.value
the sumq6_ims-n2: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-n2 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-n2 calculates the following quantities:
 Quantity   
 Description  
q6_ims-n2.value
the sumq6_rms-n1: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-n1 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-n1 calculates the following quantities:
 Quantity   
 Description  
q6_rms-n1.value
the sumq6_ims-n1: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-n1 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-n1 calculates the following quantities:
 Quantity   
 Description  
q6_ims-n1.value
the sumq6_rms-0: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-0 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-0 calculates the following quantities:
 Quantity   
 Description  
q6_rms-0.value
the sumq6_ims-0: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-0 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-0 calculates the following quantities:
 Quantity   
 Description  
q6_ims-0.value
the sumq6_rms-p1: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-p1 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-p1 calculates the following quantities:
 Quantity   
 Description  
q6_rms-p1.value
the sumq6_ims-p1: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-p1 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-p1 calculates the following quantities:
 Quantity   
 Description  
q6_ims-p1.value
the sumq6_rms-p2: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-p2 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-p2 calculates the following quantities:
 Quantity   
 Description  
q6_rms-p2.value
the sumq6_ims-p2: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-p2 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-p2 calculates the following quantities:
 Quantity   
 Description  
q6_ims-p2.value
the sumq6_rms-p3: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-p3 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-p3 calculates the following quantities:
 Quantity   
 Description  
q6_rms-p3.value
the sumq6_ims-p3: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-p3 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-p3 calculates the following quantities:
 Quantity   
 Description  
q6_ims-p3.value
the sumq6_rms-p4: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-p4 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-p4 calculates the following quantities:
 Quantity   
 Description  
q6_rms-p4.value
the sumq6_ims-p4: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-p4 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-p4 calculates the following quantities:
 Quantity   
 Description  
q6_ims-p4.value
the sumq6_rms-p5: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-p5 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-p5 calculates the following quantities:
 Quantity   
 Description  
q6_rms-p5.value
the sumq6_ims-p5: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-p5 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-p5 calculates the following quantities:
 Quantity   
 Description  
q6_ims-p5.value
the sumq6_rms-p6: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_rmn-p6 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_rms-p6 calculates the following quantities:
 Quantity   
 Description  
q6_rms-p6.value
the sumq6_ims-p6: 
MEAN
Calculate the arithmetic mean of the elements in a vector More details
 
ARG
the input to this function
=q6_imn-p6 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The MEAN action with label q6_ims-p6 calculates the following quantities:
 Quantity   
 Description  
q6_ims-p6.value
the sumq6_vmean2: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
POWERS
 the powers to which you are raising each of the arguments in your function
=2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2 
ARG
the input to this function
=q6_rms-n6,q6_ims-n6,q6_rms-n5,q6_ims-n5,q6_rms-n4,q6_ims-n4,q6_rms-n3,q6_ims-n3,q6_rms-n2,q6_ims-n2,q6_rms-n1,q6_ims-n1,q6_rms-0,q6_ims-0,q6_rms-p1,q6_ims-p1,q6_rms-p2,q6_ims-p2,q6_rms-p3,q6_ims-p3,q6_rms-p4,q6_ims-p4,q6_rms-p5,q6_ims-p5,q6_rms-p6,q6_ims-p6 
The COMBINE action with label q6_vmean2 calculates the following quantities:
 Quantity   
 Description  
q6_vmean2.value
a linear compbinationq6_vmean: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_vmean2 
FUNC
the function you wish to evaluate
=sqrt(x 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The CUSTOM action with label q6_vmean calculates the following quantities:
 Quantity   
 Description  
q6_vmean.value
an arbitrary functionq6_norm2: 
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
POWERS
 the powers to which you are raising each of the arguments in your function
=2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2 
ARG
the input to this function
=q6_sp.rm-n6,q6_sp.im-n6,q6_sp.rm-n5,q6_sp.im-n5,q6_sp.rm-n4,q6_sp.im-n4,q6_sp.rm-n3,q6_sp.im-n3,q6_sp.rm-n2,q6_sp.im-n2,q6_sp.rm-n1,q6_sp.im-n1,q6_sp.rm-0,q6_sp.im-0,q6_sp.rm-p1,q6_sp.im-p1,q6_sp.rm-p2,q6_sp.im-p2,q6_sp.rm-p3,q6_sp.im-p3,q6_sp.rm-p4,q6_sp.im-p4,q6_sp.rm-p5,q6_sp.im-p5,q6_sp.rm-p6,q6_sp.im-p6 
The COMBINE action with label q6_norm2 calculates the following quantities:
 Quantity   
 Description  
q6_norm2.value
a linear compbinationq6_norm: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_norm2 
FUNC
the function you wish to evaluate
=sqrt(x 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
The CUSTOM action with label q6_norm calculates the following quantities:
 Quantity   
 Description  
q6_norm.value
an arbitrary functionq6: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=q6_norm,q6_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 --- diff2: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=q6.vmean,refcv.mean 
FUNC
the function you wish to evaluate
=((x-0.0702)/(0.429-0.0702)-(y-0.254)/(0.812-0.254 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
The MATHEVAL action with label diff2 calculates the following quantities:
 Quantity   
 Description  
diff2.value
an arbitrary function
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
 
ARG
the arguments on which the bias is acting
=diff2 
AT
the positions of the wall
=0.1 
KAPPA
the force constant for the wall
=100000 
EXP
 the powers for the walls
=2 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=uwall2

The UPPER_WALLS action with label uwall2 calculates the following quantities:
 Quantity   
 Description  
uwall2.bias
the instantaneous value of the bias potential
uwall2.force2
the instantaneous value of the squared force due to this bias potential
PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=500  
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