Project ID: plumID:22.001
Source: ves_md_linearexpansion/1d-double_well/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 UNITSThis command sets the internal units for the code. More details NATURAL use natural units p : POSITIONCalculate the components of the position of an atom. More details ATOMthe atom number=1 ene : ENERGYCalculate the total potential energy of the simulation box. More details
td_uni: TD_UNIFORMUniform target distribution (static). More details
# Basisset BF_WAVELETSDaubechies Wavelets basis functions. More details ... ORDERThe order of the basis function expansion=8 MINIMUMThe minimum of the interval on which the basis functions are defined=-3.0 MAXIMUMThe maximum of the interval on which the basis functions are defined=+3.0 TYPESpecify the wavelet type=SYMLETS FUNCTION_LENGTHThe domain size of the individual basis functions=6 TAILS_THRESHOLDThe threshold for cutting off tail wavelets as a fraction of the maximum value=0.01 LABELa label for the action so that its output can be referenced in the input to other actions=bf1 ... BF_WAVELETS
VES_LINEAR_EXPANSIONLinear basis set expansion bias. More details ... ARGthe labels of the scalars on which the bias will act=p.x BASIS_FUNCTIONSthe label of the one dimensional basis functions that should be used=bf1 LABELa label for the action so that its output can be referenced in the input to other actions=b1 TEMPthe system temperature - this is needed if the MD code does not pass the temperature to PLUMED=0.5 GRID_BINSthe number of bins used for the grid=300 TARGET_DISTRIBUTIONthe label of the target distribution to be used=td_uni OPTIMIZATION_THRESHOLDThreshold value to turn off optimization of localized basis functions=0.000001 ... VES_LINEAR_EXPANSION
OPT_AVERAGED_SGDAveraged stochastic gradient decent with fixed step size. This action has hidden defaults. More details ... BIASthe label of the VES bias to be optimized=b1 STRIDEthe frequency of updating the coefficients given in the number of MD steps=500 LABELa label for the action so that its output can be referenced in the input to other actions=o1 STEPSIZEthe step size used for the optimization=0.5 FES_OUTPUThow often the FES(s) should be written out to file=100 BIAS_OUTPUThow often the bias(es) should be written out to file=500 COEFFS_OUTPUT how often the coefficients should be written to file=10 ... OPT_AVERAGED_SGD
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=colvar.data STRIDE the frequency with which the quantities of interest should be output=100