**Project ID:** plumID:22.001

**Source:** ves_md_linearexpansion/2d-wolfe_quapp/plumed_sym8.dat

**Originally used with PLUMED version:** 2.8

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

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

#SETTINGS NREPLICAS=2 NATOMS=100000UNITSThis 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 detailstd_uni:TD_UNIFORMUniform target distribution (static). More detailsBF_WAVELETS...Daubechies Wavelets basis functions. More detailsORDER=8The order of the basis function expansionTYPE=SYMLETSSpecify the wavelet typeMINIMUM=-3The minimum of the interval on which the basis functions are definedMAXIMUM=+3The maximum of the interval on which the basis functions are definedTAILS_THRESHOLD=0.01The threshold for cutting off tail wavelets as a fraction of the maximum valueLABEL=a label for the action so that its output can be referenced in the input to other actionsbf1... BF_WAVELETSBF_WAVELETS...Daubechies Wavelets basis functions. More detailsORDER=8The order of the basis function expansionTYPE=SYMLETSSpecify the wavelet typeMINIMUM=-3The minimum of the interval on which the basis functions are definedMAXIMUM=+3The maximum of the interval on which the basis functions are definedTAILS_THRESHOLD=0.01The threshold for cutting off tail wavelets as a fraction of the maximum valueLABEL=a label for the action so that its output can be referenced in the input to other actionsbf2... BF_WAVELETSVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=the input for this action is the scalar output from one or more other actionsp.x,p.yBASIS_FUNCTIONS=the label of the one dimensional basis functions that should be usedbf1,bf2LABEL=a label for the action so that its output can be referenced in the input to other actionsb1TEMP=1the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDGRID_BINS=300,300the number of bins used for the gridOPTIMIZATION_THRESHOLD=0.000001Threshold value to turn off optimization of localized basis functionsTARGET_DISTRIBUTION=the label of the target distribution to be usedtd_uni... VES_LINEAR_EXPANSIONOPT_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=0.5the step size used for the optimizationFES_OUTPUT=100how often the FES(s) should be written out to fileBIAS_OUTPUT=500how often the bias(es) should be written out to fileCOEFFS_OUTPUT=10 ... OPT_AVERAGED_SGDhow often the coefficients should be written to filePrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsFILE=colvar.datathe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers