PLUMED-NEST

Project ID: plumID:19.075
Source: regtest/pycv/rt-jax2/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=1,4,3 IMPORT=jaxcv FUNCTION=cv1
cv1a: 
ANGLE
Calculate an angle. More details
 
ATOMS
the list of atoms involved in this collective variable (either 3 or 4 atoms)
=1,4,3
The ANGLE action with label cv1a calculates a scalar quantitycv1n: 
PYTHONCV
This action is not part of PLUMED and was included by using a LOAD command More details
 ATOMS=1,4,3 IMPORT=jaxcv FUNCTION=cv1 NUMERICAL_DERIVATIVES

RESTRAINT
Adds harmonic and/or linear restraints on one or more variables. More details
 
AT
the position of the restraint
=0 
SLOPE
 specifies that the restraint is linear and what the values of the force constants on each of the variables are
=-1 
ARG
the input for this action is the scalar output from one or more other actions
=cv1
The RESTRAINT action with label  calculates the following quantities:
 Quantity   
 Description  
.bias
the instantaneous value of the bias potential
.force2
the instantaneous value of the squared force due to this bias potential
RESTRAINT
Adds harmonic and/or linear restraints on one or more variables. More details
 
AT
the position of the restraint
=0 
SLOPE
 specifies that the restraint is linear and what the values of the force constants on each of the variables are
=+1 
ARG
the input for this action is the scalar output from one or more other actions
=cv1a

The RESTRAINT action with label  calculates the following quantities:
 Quantity   
 Description  
.bias
the instantaneous value of the bias potential
.force2
the instantaneous value of the squared force due to this bias potential
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  
FILE
the name of the file on which to output the derivatives
=GRAD_cv1  
FMT
 the format with which the derivatives should be output
=%8.4f
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
=cv1a 
FILE
the name of the file on which to output the derivatives
=GRAD_cv1a 
FMT
 the format with which the derivatives should be output
=%8.4f
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
=cv1n 
FILE
the name of the file on which to output the derivatives
=GRAD_cv1n 
FMT
 the format with which the derivatives should be output
=%8.4f

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