Project ID: plumID:19.042
Source: 2_class/meta/plumed.dat
Originally used with PLUMED version: 2.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#RESTARTUNITSThis command sets the internal units for the code. More detailsLENGTH=Athe units of lengthsTIME=0.001 #Amstroeng, hartree, fsthe units of time
energy:ENERGYCalculate the total potential energy of the simulation box. More details
d1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=1,2the pair of atom that we are calculating the distance betweenNOPBCd2:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,3the pair of atom that we are calculating the distance betweenNOPBCd3:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=3,4the pair of atom that we are calculating the distance betweenNOPBCd4:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=4,5the pair of atom that we are calculating the distance betweenNOPBCd5:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,6the pair of atom that we are calculating the distance betweenNOPBCd6:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,1the pair of atom that we are calculating the distance betweenNOPBCignore the periodic boundary conditions when calculating distances
comb1:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=d1,d2,d3,d4,d5,d6the input to this functionCOEFFICIENTS=0.182,-0.456,0.106,-0.602,0.065,-0.617the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=d4the arguments on which the bias is actingAT=+5.0the positions of the wallKAPPA=150.0the force constant for the wallEXP=2the powers for the wallsLABEL=uwall_1a label for the action so that its output can be referenced in the input to other actionsUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=d6the arguments on which the bias is actingAT=+5.0the positions of the wallKAPPA=150.0the force constant for the wallEXP=2the powers for the wallsLABEL=uwall_2a label for the action so that its output can be referenced in the input to other actions
metad:METADUsed to performed metadynamics on one or more collective variables. More detailsARG=comb1the input for this action is the scalar output from one or more other actionsPACE=100the frequency for hill additionHEIGHT=5.0the heights of the Gaussian hillsSIGMA=0.2the widths of the Gaussian hillsGRID_MIN=-15the lower bounds for the gridGRID_MAX=15the upper bounds for the gridGRID_BIN=2000the number of bins for the gridFILE=HILLSa file in which the list of added hills is storedBIASFACTOR=80use well tempered metadynamics and use this bias factorTEMP=300.0the system temperature - this is only needed if you are doing well-tempered metadynamicsFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=1the frequency with which all the open files should be flushedPrint quantities to a file. More detailsARG=d1,d2,d3,d4,d5,d6,comb1,metadthe input for this action is the scalar output from one or more other actionsSTRIDE=1the frequency with which the quantities of interest should be outputFILE=COLVAR ... PRINTthe name of the file on which to output these quantities