PLUMED-NEST

Project ID: plumID:23.026
Source: plumed_model_pulling.dat
Originally used with PLUMED version: 2.5.2
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

# LOAD FILE=PythonCV.dylib
cv1: 
PYTHONCV
This action is not part of PLUMED and was included by using a LOAD command More details
 ATOMS=1-421 IMPORT=model FUNCTION=cv1

res: 
MOVINGRESTRAINT
Add a time-dependent, harmonic restraint on one or more variables. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=cv1 
AT0
ATx is equal to the position of the restraint at time STEPx
=0 
AT1
ATx is equal to the position of the restraint at time STEPx
=4 
KAPPA0
KAPPAx is equal to the value of the force constants at time STEPx
=5 
STEP0
This keyword appears multiple times as STEPx with x=0,1,2,
=0 
STEP1
This keyword appears multiple times as STEPx with x=0,1,2,
=1000000

The MOVINGRESTRAINT action with label res calculates the following quantities:
 Quantity   
 Description  
res.bias
the instantaneous value of the bias potential
res.work
the total work performed changing this restraint
res.force2
the instantaneous value of the squared force due to this bias potential
res._cntr
one or multiple instances of this quantity can be referenced elsewhere in the input file
res._work
one or multiple instances of this quantity can be referenced elsewhere in the input file
res._kappa
one or multiple instances of this quantity can be referenced elsewhere in the input file
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=colvar.out 
ARG
the input for this action is the scalar output from one or more other actions
 
STRIDE
 the frequency with which the quantities of interest should be output
=1