Project ID: plumID:22.003
Source: ala4/combined_multiT-psi/plumed.dat
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.
phi1 :TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 phi2 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=15,17,19,25 phi3 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=25,27,29,35 psi1 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 psi2 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=17,19,25,27 psi3 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=27,29,35,37 ene :the four atoms involved in the torsional angleENERGYCalculate the total potential energy of the simulation box. More details
ecv_mtECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. This action has hidden defaults. More detailsARG=enethe label of the internal energy of the systemTEMP_MAX=1000 : ecv_umthe maximum of the temperature rangeECV_UMBRELLAS_FILETarget a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. This action has hidden defaults. More detailsARG=psi1,psi2,psi3the labels of the scalar values that are input to this actionFILE=UMBRELLAS : opesthe name of the file containing the umbrellasOPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More detailsARG=(ecv_the label of the ECVs that define the expansionPACE=500 :how 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 quantitiesARGthe labels of the values that you would like to print to the fileENDPLUMEDthe UMBRELLAS file is obtained from ../explore/0/bck.0.KERNELS.0 0-run: first 2 ns -> 487 compressed kernels 1-run: first 20 ns -> 2294 compressed kernelsTerminate plumed input. More details