Project ID: plumID:19.068
Source: ala2/plumed-opes.dat
Originally used with PLUMED version: 2.7
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=7,9,15,17the four atoms involved in the torsional angle
opes:OPES_METAD...On-the-fly probability enhanced sampling with metadynamics-like target distribution. More detailsARG=phi,psithe input for this action is the scalar output from one or more other actionsFILE=Kernels.dataa file in which the list of all deposited kernels is storedTEMP=300.0temperaturePACE=500the frequency for kernel depositionSIGMA=0.15,0.15the initial widths of the kernelsBARRIER=50the free energy barrier to be overcomeBIASFACTOR=10the gamma bias factor used for the well-tempered target distributionSTATE_WFILE=State.datawrite to this file the compressed kernels and all the info needed to RESTART the simulationSTATE_WSTRIDE=10000number of MD steps between writing the STATE_WFILESTORE_STATES...append to STATE_WFILE instead of ovewriting it each timePrint 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,opesthe input for this action is the scalar output from one or more other actionsENDPLUMEDA slightly better performing result can be obtained with the following simpler input: opes: OPES_METAD ARG=phi,psi PACE=50 BARRIER=50 NLIST but it was not used, to have a more fair comparison with standard metadynamics ala2 simulations. (if not set, SIGMA is chosen adaptively, similarly to METAD ADAPTIVE=DIFF)Terminate plumed input. More details