Project ID: plumID:22.001
Source: ves_md_linearexpansion/2d-wolfe_quapp_rotated/plumed_splines.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=2UNITSThis command sets the internal units for the code. More detailsNATURALp :use natural unitsPOSITIONCalculate the components of the position of an atom. More detailsATOM=1 ene :the atom numberENERGYCalculate the total potential energy of the simulation box. More details
td_uni:TD_UNIFORMUniform target distribution (static). More details
# BasissetsBF_CUBIC_B_SPLINES...Cubic B spline basis functions. More detailsORDER=18The order of the basis function expansionMINIMUM=-3The minimum of the interval on which the basis functions are definedMAXIMUM=+3The maximum of the interval on which the basis functions are definedLABEL=bf1 ... BF_CUBIC_B_SPLINESa label for the action so that its output can be referenced in the input to other actions
# expansion for xVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=p.xthe labels of the scalars on which the bias will actBASIS_FUNCTIONS=bf1the label of the one dimensional basis functions that should be usedLABEL=b1a label for the action so that its output can be referenced in the input to other actionsTEMP=1the 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_uni ... VES_LINEAR_EXPANSIONthe label of the target distribution to be usedOPT_ADAM...Adaptive moment estimation (ADAM) optimizer. This action has hidden defaults. More detailsBIAS=b1the label of the VES bias to be optimizedSTRIDE=500the frequency of updating the coefficients given in the number of MD stepsLABEL=o1a label for the action so that its output can be referenced in the input to other actionsSTEPSIZE=0.005the 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_ADAMhow often the coefficients should be written to filePrint quantities to a file. More detailsARGthe labels of the values that you would like to print to the fileFILE=colvar.datathe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbersSTRIDE=100the frequency with which the quantities of interest should be output