**Project ID:** plumID:19.027

**Source:** MulticanonicalSimulations/Multicanonical/Input/plumed.start.dat

**Originally used with PLUMED version:** 2.4-dev

**Stable:** zipped raw stdout - zipped raw stderr - stderr

**Master:** zipped raw stdout - zipped raw stderr - stderr

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.UNITSThis command sets the internal units for the code. More detailsLENGTH=Athe units of lengthsenergy:ENERGYCalculate the total potential energy of the simulation box. More details

# Construct a bias potential using VES # # Basis functionsbf1:BF_LEGENDRELegendre polynomials basis functions. More detailsORDER=20The order of the basis function expansionMINIMUM=-25000The minimum of the interval on which the basis functions are definedMAXIMUM=-23500The maximum of the interval on which the basis functions are defined

# Target distributionsTD_MULTICANONICAL...Multicanonical target distribution (dynamic). More detailsLABEL=a label for the action so that its output can be referenced in the input to other actionstd_multiSIGMA=50.0The standard deviation parameters of the Gaussian kernels used for smoothing the target distributionMIN_TEMP=400Minimum temperatureMAX_TEMP=600Maximum temperatureTHRESHOLD=1 ... TD_MULTICANONICALMaximum exploration free energy in kT

# ExpansionVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=the input for this action is the scalar output from one or more other actionsenergyBASIS_FUNCTIONS=the label of the one dimensional basis functions that should be usedbf1TEMP=500.0the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDGRID_BINS=1000the number of bins used for the gridTARGET_DISTRIBUTION=the label of the target distribution to be usedtd_multiLABEL=a label for the action so that its output can be referenced in the input to other actionsb1... 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 optimizedb1STRIDE=500the 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=1the step size used for the optimizationFES_OUTPUT=500how often the FES(s) should be written out to fileBIAS_OUTPUT=500how often the bias(es) should be written out to fileTARGETDIST_OUTPUT=500how often the dynamic target distribution(s) should be written out to fileCOEFFS_OUTPUT=100how often the coefficients should be written to fileTARGETDIST_STRIDE=500 ... OPT_AVERAGED_SGDstride for updating a target distribution that is iteratively updated during the optimizationPrint quantities to a file. More detailsARGthe 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=500the frequency with which the quantities of interest should be output