PLUMED-NEST

Project ID: plumID:19.075
Source: regtest/pycv/rt-multi-1/plumed.dat
Originally used with PLUMED version: 2.5.2-mod
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

cv1:  
PYTHONCV
This action is not part of PLUMED and was included by using a LOAD command More details
 ATOMS=1,3,4 IMPORT=distcv FUNCTION=cv COMPONENTS=d12,d13

cv12a: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=1,3
The DISTANCE action with label cv12a calculates a scalar quantitycv13a: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=1,4

The DISTANCE action with label cv13a calculates a scalar quantity
DUMPDERIVATIVES
Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases). More details
 
ARG
the input for this action is the scalar output from one or more other actions
=cv1.py-d12 
FILE
the name of the file on which to output the derivatives
=GRAD_cv1d12 
FMT
 the format with which the derivatives should be output
=%.4f
DUMPDERIVATIVES
Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases). More details
 
ARG
the input for this action is the scalar output from one or more other actions
=cv1.py-d13 
FILE
the name of the file on which to output the derivatives
=GRAD_cv1d13 
FMT
 the format with which the derivatives should be output
=%.4f
DUMPDERIVATIVES
Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases). More details
 
ARG
the input for this action is the scalar output from one or more other actions
=cv12a 
FILE
the name of the file on which to output the derivatives
=GRAD_cv12a 
FMT
 the format with which the derivatives should be output
=%.4f
DUMPDERIVATIVES
Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases). More details
 
ARG
the input for this action is the scalar output from one or more other actions
=cv13a 
FILE
the name of the file on which to output the derivatives
=GRAD_cv13a 
FMT
 the format with which the derivatives should be output
=%.4f

# RESTRAINT AT=0 SLOPE=-1 ARG=cv1

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