**Project ID:** plumID:20.003

**Source:** plumed.dat

**Originally used with PLUMED version:** 2.6-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.LOADLoads a library, possibly defining new actions. More detailsFILE=TD_TS-target-plumed2.6.cppfile to be loadedUNITSThis command sets the internal units for the code. More detailsNATURALuse natural unitsp:POSITIONCalculate the components of the position of an atom. More detailsATOM=1the atom numberene:ENERGYCalculate the total potential energy of the simulation box. More detailsbf1:BF_LEGENDRELegendre polynomials basis functions. More detailsMINIMUM=-3The minimum of the interval on which the basis functions are definedMAXIMUM=+3The maximum of the interval on which the basis functions are definedORDER=14The order of the basis function expansionSCALEDScale the polynomials such that they are orthonormal to 1TD_TS_TARGET... SCALEFACTOR=30 LAMBDA=0.05 LIMIT=0.1 PRINT_STRIDE=500 LABEL=This action is not part of PLUMED and was included by using a LOAD command More detailstd... TD_TS_TARGETVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=the input for this action is the scalar output from one or more other actionsp.xBASIS_FUNCTIONS=the label of the one dimensional basis functions that should be usedbf1LABEL=a label for the action so that its output can be referenced in the input to other actionsb1TEMP=1.0the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDGRID_BINS=300the number of bins used for the gridTARGET_DISTRIBUTION=td ... VES_LINEAR_EXPANSIONthe label of the target distribution to be usedOPT_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=100how often the FES(s) should be written out to fileCOEFFS_OUTPUT=100how often the coefficients should be written to fileTARGETDIST_OUTPUT=500how often the dynamic target distribution(s) should be written out to fileTARGETDIST_STRIDE=500stride for updating a target distribution that is iteratively updated during the optimizationMONITOR_AVERAGE_GRADIENT... OPT_AVERAGED_SGDif the averaged gradient should be monitored and quantities related to it should be outputtedPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=100the frequency with which the quantities of interest should be outputFILE=colvar.datathe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers