PLUMED-NEST-TEST-SITE

Project ID: plumID:19.075
Source: regtest/pycv/rt-2/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 IMPORT=distcv FUNCTION=cv
cv1a: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,4

The DISTANCE action with label cv1a calculates the following quantities:
 Quantity   
 Description  
cv1a.value
the DISTANCE between this pair of atomsRESTRAINTAdds 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 potentialDUMPDERIVATIVESDump 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

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=*