**Project ID:** plumID:21.013

**Source:** ch4-base/bend-param/plumed.inp

**Originally used with PLUMED version:** 2.6

**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 detailsLENGTH=Athe units of lengthsTIME=fsthe units of timeENERGY=kcal/molthe units of energyANGLESCalculate functions of the distribution of angles . More detailsGROUPA=1A group of central atoms about which angles should be calculatedGROUPB=2-5When used in conjunction with GROUPA this keyword instructs plumed to calculate all distinct angles involving one atom from GROUPA and two atoms from GROUPBBETWEEN={GAUSSIAN LOWER=0.5pi UPPER=0.7pi}calculate the number of values that are within a certain rangeSWITCH={RATIONAL D_0=1.50 R_0=0.25}A switching function that ensures that only angles between atoms that are within a certain fixed cutoff are calculatedLABEL=a label for the action so that its output can be referenced in the input to other actionsangbf1:BF_CHEBYSHEVChebyshev polynomial basis functions. More detailsMINIMUM=1.0The minimum of the interval on which the basis functions are definedMAXIMUM=4.5The maximum of the interval on which the basis functions are definedORDER=96The order of the basis function expansiontd:TD_GRIDTarget distribution from an external grid file (static). More detailsFILE=histoThe name of the external grid file to be used as a target distribution

# ExpansionVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=the input for this action is the scalar output from one or more other actionsang.betweenBASIS_FUNCTIONS=the label of the one dimensional basis functions that should be usedbf1TEMP=500the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDGRID_BINS=3500the number of bins used for the gridTARGET_DISTRIBUTION=the label of the target distribution to be usedtdLABEL=a label for the action so that its output can be referenced in the input to other actionsexternal... VES_LINEAR_EXPANSION

# Optimization algorithmOPT_AVERAGED_SGD...Averaged stochastic gradient decent with fixed step size. More detailsBIAS=the label of the VES bias to be optimizedexternalSTRIDE=5000the frequency of updating the coefficients given in the number of MD stepsLABEL=a label for the action so that its output can be referenced in the input to other actionso1STEPSIZE=0.5the step size used for the optimizationFES_OUTPUT=10000how often the FES(s) should be written out to fileBIAS_OUTPUT=100how often the bias(es) should be written out to fileFES_PROJ_OUTPUT=20how often the projections of the FES(s) should be written out to fileCOEFFS_OUTPUT=1 ... OPT_AVERAGED_SGDhow often the coefficients should be written to fileFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=100000the frequency with which all the open files should be flushedPrint quantities to a file. More detailsARG=the input for this action is the scalar output from one or more other actionsang.between,external.biasSTRIDE=10000the frequency with which the quantities of interest should be outputFILE=colvarthe name of the file on which to output these quantities