Project ID: plumID:19.078
Source: meta_reweigthing/2_D/plumed_reweight.dat
Originally used with PLUMED version: 2.5-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# plumed input file for reweightingUNITSThis command sets the internal units for the code. More detailsNATURALd1:use natural unitsDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=1,2the pair of atom that we are calculating the distance betweenCOMPONENTScalculate the x, y and z components of the distance separately and store them as label
ff:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=d1.x,d1.ythe input to this functionVAR=x0,x1the names to give each of the arguments in the functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionFUNC=30.0*exp(-4.0*(x0-1)^2-4.0*(x1-1)^2)+30.0*exp(-4.0*(x0-1)^2-4.0*(x1+1)^2)+30.0*exp(-4.0*(x0+1)^2-4.0*(x1+1)^2)+30.0/(1.0/((5.0*x0+5.0)^2+(5.0*x1+5.0)^2+1)+1.0/((5.0*x0-5.0)^2+(5.0*x1+5.0)^2+1)+1.0/((5.0*x0-5.0)^2+(5.0*x1-5.0)^2+1)+1.0/((-3.5355339059*x0+3.5355339059*x1)^2+(0.500000000834386*x0+0.500000000834386*x1)^8)+1.0/(1.0*x1^8+(5.0*x0-5.0)^2)+1.0/(1.0*x0^8+(5.0*x1+5.0)^2the function you wish to evaluate
bb:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=ffthe input for this action is the scalar output from one or more other actions
mt:METAD...Used to performed metadynamics on one or more collective variables. More detailsARG=d1.x,d1.ythe input for this action is the scalar output from one or more other actionsPACE=1the frequency for hill additionGRID_MIN=-1.5,-1.5the lower bounds for the gridGRID_MAX=1.5,1.5the upper bounds for the gridGRID_BIN=150,150the number of bins for the gridHEIGHT=2.0the heights of the Gaussian hillsSIGMA=0.1,0.1the widths of the Gaussian hillsBIASFACTOR=5use well tempered metadynamics and use this bias factorTEMP=1 ...the system temperature - this is only needed if you are doing well-tempered metadynamics
rw:REWEIGHT_BIASCalculate weights for ensemble averages that negate the effect the bias has on the region of phase space explored More detailsARG=mt.biasthe biases that must be taken into account when reweightingTEMP=1 # This is the inverse of boltzmann's constant in kJ mol-1 cc:the system temperatureCOLLECT_FRAMESThis allows you to convert a trajectory and a dissimilarity matrix into a dissimilarity object More detailsARG=d1.x,d1.ythe arguments you would like to collectLOGWEIGHTS=rwlist of actions that calculates log weights that should be used to weight configurations when calculating averagesSTRIDE=100 it:the frequency with which data should be stored for analysisITREARG=cc.logweights TEMP=1 MAXITER=20This action is not part of PLUMED and was included by using a LOAD command More detailsPrint quantities to a file. More detailsARG=itthe input for this action is the scalar output from one or more other actionsFILE=c_t.datthe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbersPrint quantities to a file. More detailsARG=mt.biasthe input for this action is the scalar output from one or more other actionsFILE=bias.reweightthe name of the file on which to output these quantitiesSTRIDE=10the frequency with which the quantities of interest should be output