Project ID: plumID:23.021
Source: plumed_metad/system4/metad_syst4.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
ring:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=125-196 #heavy atoms dell'anello d1:the group of atoms that you are calculating the Gyration Tensor forDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=ring,46 #penultimo O d2:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=ring,16 d:the pair of atom that we are calculating the distance betweenCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=d1,d2the input to this functionFUNC=y-xthe function you wish to evaluatePERIODIC=NO t:if the output of your function is periodic then you should specify the periodicity of the functionTORSIONCalculate a torsional angle. More detailsATOMS=39,38,29,22the four atoms involved in the torsional angle
#w1: UPPER_WALLS ARG=d1 AT=2.8 KAPPA=750 #w2: UPPER_WALLS ARG=d2 AT=2.8 KAPPA=750METAD...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=d,tthe input for this action is the scalar output from one or more other actionsHEIGHT=1the heights of the Gaussian hillsPACE=1000the frequency for hill additionSIGMA=0.2,0.2the widths of the Gaussian hillsGRID_MIN=-3,-pithe lower bounds for the gridGRID_MAX=3,pithe upper bounds for the gridGRID_BIN=400,300the number of bins for the gridBIASFACTOR=30use well tempered metadynamics and use this bias factorTEMP=298the system temperature - this is only needed if you are doing well-tempered metadynamicsFILE=HILLSa file in which the list of added hills is storedCALC_RCT... METADcalculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]Print quantities to a file. More detailsARG=d,t,metadthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=1000the frequency with which the quantities of interest should be output