Project ID: plumID:19.068
Source: ala4/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

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

phi1: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15 phi2: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=15,17,19,25 phi3: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=25,27,29,35 psi1: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17 psi2: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=17,19,25,27 psi3: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=27,29,35,37 opes: OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details ... ARGthe labels of the scalars on which the bias will act=phi1,phi2,phi3,psi1,psi2,psi3 FILE a file in which the list of all deposited kernels is stored=Kernels.data TEMP temperature=300.0 PACEthe frequency for kernel deposition=500 SIGMA the initial widths of the kernels=0.15,0.15,0.15,0.15,0.15,0.15 BARRIERthe free energy barrier to be overcome=50 BIASFACTORthe gamma bias factor used for the well-tempered target distribution=10 STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=State.data STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=500000 STORE_STATES append to STATE_WFILE instead of ovewriting it each time ...
# Since we are in 6D it is convenient to print the colvar more often # (STRIDE=50 instead of STRIDE=500), it will help with the reweighting PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=50 FILEthe name of the file on which to output these quantities=Colvar.data ARGthe labels of the values that you would like to print to the file=* ENDPLUMEDTerminate plumed input. More details A better performing result can be obtained with the following simpler input: #NODEFAULT opes opes: OPES_METAD ARG=phi1,phi2,phi3,psi1,psi2,psi3 PACE=50 BARRIER=50 NLIST #DEFAULT opes opes: OPES_METAD ARG=phi1,phi2,phi3,psi1,psi2,psi3 PACE=50 BARRIER=50 NLIST COMPRESSION_THRESHOLD=1 #ENDDEFAULT opes 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)