PLUMED-NEST

Project ID: plumID:19.075
Source: regtest/pycv/rt-f1/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

# LOAD FILE=PythonCV.dylib

dAB: 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 dAB calculates the following quantities:
 Quantity   
 Description  
dAB.value
the DISTANCE between this pair of atomsdAB2: PYTHONFUNCTIONThis action is not part of PLUMED and was included by using a LOAD command More details ARG=dAB IMPORT=pythonfunction FUNCTION=square PERIODIC=NO

dAB2n: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=dAB POWERS the powers to which you are raising each of the arguments in your function=2.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

The COMBINE action with label dAB2n calculates the following quantities:
 Quantity   
 Description  
dAB2n.value
a linear compbinationDUMPDERIVATIVESDump 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=dAB2  FILEthe name of the file on which to output the derivatives=dAB2_grad    FMT the format with which the derivatives should be output=%.5f
The DUMPDERIVATIVES action with label  calculates somethingDUMPDERIVATIVESDump 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=dAB2n FILEthe name of the file on which to output the derivatives=dAB2n_grad   FMT the format with which the derivatives should be output=%.5f

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=*