Project ID: plumID:21.008
Source: REM-FEP/replica007/plumed.dat
Originally used with PLUMED version: 2.7
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
tested onv2.10
tested onmaster
RESTART
Activate restart. More details
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
STRIDE
the frequency with which molecules are reassembled
=1
ENTITY0
the atoms that make up a molecule that you wish to align
=1-347
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=4,3,84,85
LABEL
a label for the action so that its output can be referenced in the input to other actions
=T1
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=74,73,153,154
LABEL
a label for the action so that its output can be referenced in the input to other actions
=T2
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=143,142,222,223
LABEL
a label for the action so that its output can be referenced in the input to other actions
=T3
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=212,211,280,293
LABEL
a label for the action so that its output can be referenced in the input to other actions
=T4
# this the lambda value for current window lambda1:
CONSTANT
Create a constant value that can be passed to actions This action has hidden defaults. More details
VALUE
the single number that you would like to store
=0.24
lambda2:
CONSTANT
Create a constant value that can be passed to actions This action has hidden defaults. More details
VALUE
the single number that you would like to store
=0.00



# first we define V0 for T1
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V0_1
ARG
the values input to this function
=T1
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V1 for T1
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V1_1
ARG
the values input to this function
=T1
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=301.3-0.1478*cos(x-pi)-48.16*(cos(x-pi))^2+0.9948*(cos(x-pi))^3+34.30*(cos(x-pi))^4-1.001*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V2 for T1
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V2_1
ARG
the values input to this function
=T1
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=348.8-0.1104*cos(x-pi)-54.71*(cos(x-pi))^2+0.7533*(cos(x-pi))^3+35.14*(cos(x-pi))^4-0.8068*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# first we define V0 for T2
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V0_2
ARG
the values input to this function
=T2
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V1 for T2
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V1_2
ARG
the values input to this function
=T2
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=313.9+0.3972*cos(x-pi)-72.12*(cos(x-pi))^2-0.9463*(cos(x-pi))^3+43.87*(cos(x-pi))^4+0.5858*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V2 for T2
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V2_2
ARG
the values input to this function
=T2
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=351.9-0.7135*cos(x-pi)-69.01*(cos(x-pi))^2+0.653*(cos(x-pi))^3+47.11*(cos(x-pi))^4+0.41*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# first we define V0 for T3
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V0_3
ARG
the values input to this function
=T3
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V1 for T3
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V1_3
ARG
the values input to this function
=T3
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=313.9+0.3972*cos(x-pi)-72.12*(cos(x-pi))^2-0.9463*(cos(x-pi))^3+43.87*(cos(x-pi))^4+0.5858*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V2 for T3
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V2_3
ARG
the values input to this function
=T3
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=351.9-0.7135*cos(x-pi)-69.01*(cos(x-pi))^2+0.653*(cos(x-pi))^3+47.11*(cos(x-pi))^4+0.41*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# first we define V0 for T4
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V0_4
ARG
the values input to this function
=T4
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V1 for T4
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V1_4
ARG
the values input to this function
=T4
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=301.3-0.1478*cos(x-pi)-48.16*(cos(x-pi))^2+0.9948*(cos(x-pi))^3+34.30*(cos(x-pi))^4-1.001*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# then V2 for T4
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V2_4
ARG
the values input to this function
=T4
VAR
the names to give each of the arguments in the function
=x
FUNC
the function you wish to evaluate
=348.8-0.1104*cos(x-pi)-54.71*(cos(x-pi))^2+0.7533*(cos(x-pi))^3+35.14*(cos(x-pi))^4-0.8068*(cos(x-pi))^5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO ... MATHEVAL
# This is Vlambda1 for current window Vlambda1:
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 values input to this function
=V0_1,V1_1,V2_1,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1)*x+l1*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdam1:
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 values input to this function
=V0_1,V1_1,V2_1,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdap1:
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 values input to this function
=V0_1,V1_1,V2_1,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
Vlbias1:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the labels of the scalar/vector arguments whose values will be used as a bias on the system
=Vlambda1
# This is Vlambda2 for current window Vlambda2:
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 values input to this function
=V0_2,V1_2,V2_2,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1)*x+l1*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdam2:
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 values input to this function
=V0_2,V1_2,V2_2,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdap2:
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 values input to this function
=V0_2,V1_2,V2_2,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
Vlbias2:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the labels of the scalar/vector arguments whose values will be used as a bias on the system
=Vlambda2
# This is Vlambda3 for current window Vlambda3:
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 values input to this function
=V0_3,V1_3,V2_3,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1)*x+l1*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdam3:
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 values input to this function
=V0_3,V1_3,V2_3,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdap3:
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 values input to this function
=V0_3,V1_3,V2_3,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
Vlbias3:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the labels of the scalar/vector arguments whose values will be used as a bias on the system
=Vlambda3
# This is Vlambda4 for current window Vlambda4:
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 values input to this function
=V0_4,V1_4,V2_4,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1)*x+l1*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdam4:
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 values input to this function
=V0_4,V1_4,V2_4,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdap4:
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 values input to this function
=V0_4,V1_4,V2_4,lambda1,lambda2
VAR
the names to give each of the arguments in the function
=x,y,z,l1,l2
FUNC
the function you wish to evaluate
=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*z
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
Vlbias4:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the labels of the scalar/vector arguments whose values will be used as a bias on the system
=Vlambda4
PBMETAD
Used to performed Parallel Bias metadynamics. More details
...
ARG
the labels of the scalars on which the bias will act
=T1,T2,T3,T4
SIGMA
the widths of the Gaussian hills
=0.2,0.2,0.2,0.2
HEIGHT
the height of the Gaussian hills, one for all biases
=1.2
PACE
the frequency for hill addition, one for all biases
=500
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=40
LABEL
a label for the action so that its output can be referenced in the input to other actions
=pb
FILE
files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found
=HILLS_T1,HILLS_T2,HILLS_T3,HILLS_T4 ... PBMETAD
PRINT
Print quantities to a file. More details
ARG
the labels of the values that you would like to print to the file
=T1,T2,T3,T4,Vlambdam1,Vlambda1,Vlambdap1,Vlambdam2,Vlambda2,Vlambdap2,Vlambdam3,Vlambda3,Vlambdap3,Vlambdam4,Vlambda4,Vlambdap4,pb.bias
STRIDE
the frequency with which the quantities of interest should be output
=500
FILE
the name of the file on which to output these quantities
=COLVAR