Project ID: plumID:22.015
Source: acs.jpcb.2c00131/plumed-bphp-ves.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
psi:TORSIONCalculate a torsional angle. More detailsATOMS=7938,7939,7940,7945 phi:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7939,7940,7945,7946the four atoms involved in the torsional angle
bf:BF_FOURIERFourier basis functions. More detailsORDER=10The order of the basis function expansionMINIMUM=-piThe minimum of the interval on which the basis functions are definedMAXIMUM=+piThe maximum of the interval on which the basis functions are defined
td_uniform:TD_UNIFORMUniform target distribution (static). More detailsVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=psi,phithe input for this action is the scalar output from one or more other actionsBASIS_FUNCTIONS=bfthe label of the one dimensional basis functions that should be usedLABEL=vara label for the action so that its output can be referenced in the input to other actionsTEMP=300the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDTARGET_DISTRIBUTION=td_uniform ... VES_LINEAR_EXPANSIONthe label of the target distribution to be usedOPT_AVERAGED_SGD...Averaged stochastic gradient decent with fixed step size. More detailsBIAS=varthe label of the VES bias to be optimizedSTRIDE=1000the frequency of updating the coefficients given in the number of MD stepsLABEL=opta label for the action so that its output can be referenced in the input to other actionsSTEPSIZE=0.1the step size used for the optimizationCOEFFS_FILE=coeffs.datthe name of output file for the coefficientsBIAS_OUTPUT=5000how often the bias(es) should be written out to fileFES_OUTPUT=5000how often the FES(s) should be written out to fileCOEFFS_OUTPUT=5000 ... 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 actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=colvar-md.datthe name of the file on which to output these quantitiesFMT=%12.8fthe format that should be used to output real numbers