PLUMED-NEST-TEST-SITE

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:  PYTHONCVThis 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: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,3
The DISTANCE action with label cv12a calculates the following quantities:
 Quantity   
 Description  
cv12a.value
the DISTANCE between this pair of atomscv13a: 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 cv13a calculates the following quantities:
 Quantity   
 Description  
cv13a.value
the DISTANCE between this pair of atomsDUMPDERIVATIVESDump 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.py-d12 FILEthe name of the file on which to output the derivatives=GRAD_cv1d12 FMT the format with which the derivatives should be output=%.4f
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=cv1.py-d13 FILEthe name of the file on which to output the derivatives=GRAD_cv1d13 FMT the format with which the derivatives should be output=%.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=cv12a FILEthe name of the file on which to output the derivatives=GRAD_cv12a FMT the format with which the derivatives should be output=%.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=cv13a FILEthe 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

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=*