Project ID: plumID:22.041
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 psi:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 ene:the four atoms involved in the torsional angleENERGYCalculate the total potential energy of the simulation box. More details
ecv:ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. More detailsARG=enethe label of the internal energy of the systemTEMP_MAX=1000 opes:the maximum of the temperature rangeOPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More detailsARG=ecv.enethe label of the ECVs that define the expansionPACE=500how often the bias is updatedPrint quantities to a file. More detailsFMT=%gthe format that should be used to output real numbersSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesARG=phi,psi,ene,opes.biasthe input for this action is the scalar output from one or more other actionsENDPLUMEDPLUMED input equivalent to what done in OPES-ala2.ipynb This cannot be used with openmm-plumed, because ENERGY is not supported It is provided only for referenceTerminate plumed input. More details