Project ID: plumID:23.011
Source: Alanine/OneOPES/5/plumed.dat
Originally used with PLUMED version: 2.9
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumed#RESTARTEnables syntax highlighting for PLUMED files in vim. See here for more details.MOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=input.ala2.pdb phi:a file in pdb format containing a reference structureTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-2psi:the four atoms that are required to calculate the phi dihedral for residue 2. Click here for more information.TORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-2omega:the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information.TORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@omega-2ene:the four atoms that are required to calculate the omega dihedral for residue 2. Click here for more information.ENERGYCalculate the total potential energy of the simulation box. More details
d1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,19 d2:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,17 d3:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,16the pair of atom that we are calculating the distance betweenOPES_METAD_EXPLORE...On-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More detailsLABEL=opesa label for the action so that its output can be referenced in the input to other actionsARG=psithe input for this action is the scalar output from one or more other actionsSIGMA=0.2the initial widths of the kernels, divided by the square root of gammaFILE=Kernels.data #STATE_RFILE=compressed.Kernelsa file in which the list of all deposited kernels is storedSTATE_WFILE=compressed.Kernelswrite to this file the compressed kernels and all the info needed to RESTART the simulationPACE=5000the frequency for kernel depositionBARRIER=50the free energy barrier to be overcomeCALC_WORK... OPES_METAD_EXPLOREcalculate the total accumulated work done by the bias since last restart
ecv:ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. More detailsARG=enethe label of the internal energy of the systemTEMP_MAX=600 opesX: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=50how often the bias is updatedCALC_WORKcalculate the total accumulated work done by the bias since last restartPrint quantities to a file. More detailsSTRIDE=100the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesARG=opes.bias,phi,psi,ene,omega,d1,d2,d3,opesX.bias,opes.work,opesX.workthe input for this action is the scalar output from one or more other actionsFMT=%7.4fthe format that should be used to output real numbersENDPLUMEDTerminate plumed input. More details