Project ID: plumID:23.011
Source: Alanine/PTWTEMetaD/1/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=7,17 d3:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,16the pair of atom that we are calculating the distance betweenMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=metada 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 widths of the Gaussian hillsPACE=500the frequency for hill additionTEMP=300the system temperature - this is only needed if you are doing well-tempered metadynamicsHEIGHT=1.5the heights of the Gaussian hillsBIASFACTOR=20use well tempered metadynamics and use this bias factorFILE=HILLS_PSIa file in which the list of added hills is storedGRID_MIN=-pithe lower bounds for the gridGRID_MAX=pithe upper bounds for the gridGRID_BIN=50the number of bins for the gridCALC_RCT... METADcalculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]Print 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=metad.rbias,phi,psi,ene,omega,d1,d2,d3the 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