Project ID: plumID:20.022
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.
#+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++# # # # This input generates a multicanonical simulation that samples # # the temperature range 300K-1000K in a single simulation # # # #+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++#
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 #TEMP_STEPS=1000 opes:the maximum of the temperature rangeOPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More detailsARG=ecvthe label of the ECVs that define the expansionFILE=DeltaFs.dataa file with the estimate of the relative Delta F for each component of the target and of the global c(t)PACE=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=Colvar.datathe name of the file on which to output these quantitiesARG=phi,psi,ene,opesthe input for this action is the scalar output from one or more other actionsENDPLUMEDThe simulation with OPES well-tempered used for Fig.S1 was taken from the paper https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497 The option TEMP_STEPS=1000 was used to make Fig.S2 of the supplemental material. Default geometric spacing of the temperature steps was introduced in a later version of the code, thus to obtain the same simulations of the paper also the keyword NO_GEOM_SPACING should be added.Terminate plumed input. More details