PLUMED-NEST-TEST-SITE

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:  PYTHONCVThis 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: ANGLECalculate one or multiple angle/s. More details ATOMSthe list of atoms involved in this collective variable (either 3 or 4 atoms)=1,4,3
The ANGLE action with label cv1a calculates the following quantities:
 Quantity   
 Description  
cv1a.value
the ANGLE involving these atomscv1n: PYTHONCVThis 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

RESTRAINTAdds harmonic and/or linear restraints on one or more variables. More details ATthe 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 ARGthe values the harmonic restraint acts upon=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 potentialRESTRAINTAdds harmonic and/or linear restraints on one or more variables. More details ATthe 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 ARGthe values the harmonic restraint acts upon=cv1a

DUMPDERIVATIVESDump the derivatives with respect to the input parameters for scalar values (generally CVs, functions or biases). More details ARGthe labels of the values whose derivatives should be output=cv1  FILEthe name of the file on which to output the derivatives=GRAD_cv1  FMT the format with which the derivatives should be output=%8.4f
DUMPDERIVATIVESDump the derivatives with respect to the input parameters for scalar values (generally CVs, functions or biases). More details ARGthe labels of the values whose derivatives should be output=cv1a FILEthe name of the file on which to output the derivatives=GRAD_cv1a FMT the format with which the derivatives should be output=%8.4f
DUMPDERIVATIVESDump the derivatives with respect to the input parameters for scalar values (generally CVs, functions or biases). More details ARGthe labels of the values whose derivatives should be output=cv1n FILEthe name of the file on which to output the derivatives=GRAD_cv1n FMT the format with which the derivatives should be output=%8.4f

PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=colvar.out ARGthe labels of the values that you would like to print to the file=*