Project ID: plumID:19.078
Source: meta_reweigthing/LJ-38/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 detailsNATURALnsa:use natural unitsCOORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of More detailsSPECIES=1-38this keyword is used for colvars such as coordination numberSWITCH={CUBIC D_0=1.25 D_MAX=1.5}the switching function that it used in the construction of the contact matrix
ns:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=nsathe input to this functionFUNC=exp(-(x-6)*(x-6)/(2*0.5*0.5the function you wish to evaluatePERIODIC=NO ne:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the ef CUSTOM function. More detailsARG=nsathe input to this functionFUNC=exp(-(x-8)*(x-8)/(2*0.5*0.5the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
mt:METAD...Used to performed metadynamics on one or more collective variables. More detailsARG=ns,nethe input for this action is the scalar output from one or more other actionsPACE=1the frequency for hill additionSIGMA=0.5,0.5the widths of the Gaussian hillsBIASFACTOR=4use well tempered metadynamics and use this bias factorHEIGHT=0.2the heights of the Gaussian hillsTEMP=0.168the system temperature - this is only needed if you are doing well-tempered metadynamicsGRID_MIN=0.,0the lower bounds for the gridGRID_MAX=25,20the upper bounds for the gridGRID_BIN=300,300 ...the number of bins for the grid
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=0.168 cc:the system temperatureCOLLECT_FRAMESThis allows you to convert a trajectory and a dissimilarity matrix into a dissimilarity object More detailsARG=ns,nethe arguments you would like to collectLOGWEIGHTS=rwlist of actions that calculates log weights that should be used to weight configurations when calculating averagesSTRIDE=10 it:the frequency with which data should be stored for analysisITREARG=cc.logweights TEMP=0.168 MAXITER=10This 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_tthe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers