Project ID: plumID:19.018
Source: ES/plumed_excitedstates.dat
Originally used with PLUMED version: 2.3
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 onv2.9
tested onmaster
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
=1-107 T1:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=4,3,36,37 T2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=58,57,25,26 T3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=79,78,46,47
# this the lambda value for current window lambda:
CONSTANT
Create a constant value that can be passed to actions More details
VALUE
the single number that you would like to store
=0.00
# first we define V0
MATHEVAL
An alias to the ef CUSTOM function. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V0
ARG
the 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
=13.68-0.057*cos(x-pi)-48.06*(cos(x-pi))^2+0.17*(cos(x-pi))^3+42.2*(cos(x-pi))^4-0.0809*(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
MATHEVAL
An alias to the ef CUSTOM function. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=V1
ARG
the 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
=341.-0.463*cos(x-pi)-92.73*(cos(x-pi))^2+1.23*(cos(x-pi))^3+55.6*(cos(x-pi))^4-0.803*(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 Vlambda for current window Vlambda:
MATHEVAL
An alias to the ef CUSTOM function. More details
ARG
the input to this function
=V0,V1,lambda
VAR
the names to give each of the arguments in the function
=x,y,z
FUNC
the function you wish to evaluate
=(1.0-z)*x+z*y
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
# These are Vlambda for nearest neighbors Vlambdap:
MATHEVAL
An alias to the ef CUSTOM function. More details
ARG
the input to this function
=V0,V1,lambda
VAR
the names to give each of the arguments in the function
=x,y,z
FUNC
the function you wish to evaluate
=(1.0-z-0.02)*x+(z+0.02)*y
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO Vlambdam:
MATHEVAL
An alias to the ef CUSTOM function. More details
ARG
the input to this function
=V0,V1,lambda
VAR
the names to give each of the arguments in the function
=x,y,z
FUNC
the function you wish to evaluate
=(1.0-z+0.02)*x+(z-0.02)*y
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
# activate Vlambda bias for current window Vlbias:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=Vlambda
METAD
Used to performed metadynamics on one or more collective variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=T3
SIGMA
the widths of the Gaussian hills
=0.2
HEIGHT
the heights of the Gaussian hills
=1.2
PACE
the frequency for hill addition
=500
FILE
a file in which the list of added hills is stored
=HILLS_0.00
BIASFACTOR
use well tempered metadynamics and use this bias factor
=25.0
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300.0
GRID_MIN
the lower bounds for the grid
=-pi
GRID_MAX
the upper bounds for the grid
=pi
# print out useful stuff
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=T3,Vlambdam,Vlambda,Vlambdap,T1,T2
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_0.00