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_mt:ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. More detailsARG=enethe label of the internal energy of the systemTEMP_MAX=1000 ecv_um:the maximum of the temperature rangeECV_UMBRELLAS_FILETarget a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More detailsARG=psi1,psi2,psi3the input for this action is the scalar output from one or more other actionsFILE=UMBRELLAS opes:the name of the file containing the umbrellasOPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More detailsARG=(ecv_the 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 quantitiesARGthe input for this action is the scalar output from one or more other actionsENDPLUMEDthe 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