Project ID: plumID:21.021
Source: meta_inputs/LJ-38/plumed.dat
Originally used with PLUMED version: 2.7-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#UNITSThis 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 This action is a shortcut. More detailsSPECIES=1-38this keyword is used for colvars such as coordination numberSWITCH={CUBIC D_0=1.25 D_MAX=1.5} #MORE_THAN={GAUSSIAN R_0=0.5 D_0=6}the switching function that it used in the construction of the contact matrix
ns:MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. 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 CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. 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 functionMETAD...Used to performed metadynamics on one or more collective variables. This action has hidden defaults. More detailsARG=ns,nethe input for this action is the scalar output from one or more other actionsPACE=500the frequency for hill additionSIGMA=0.1,0.1the widths of the Gaussian hillsBIASFACTOR=10use well tempered metadynamics and use this bias factorHEIGHT=1.0the heights of the Gaussian hillsTEMP=0.12the system temperature - this is only needed if you are doing well-tempered metadynamicsGRID_MIN=0.,0the lower bounds for the gridGRID_MAX=28,20the upper bounds for the gridGRID_BIN=300,300 ... mt:the number of bins for the gridPrint quantities to a file. More detailsARG=ns,ne,mt.biasthe input for this action is the scalar output from one or more other actionsFMT=%8.4fthe format that should be used to output real numbersFILE=colvarthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be output