Project ID: plumID:22.001
Source: ves_md_linearexpansion/1d-double_well/plumed_legendre.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
#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_LEGENDRELegendre polynomials basis functions. More details ... ORDERThe order of the basis function expansion=21 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 LABELa label for the action so that its output can be referenced in the input to other actions=bf1 ... BF_LEGENDRE
VES_OUTPUT_BASISFUNCTIONSOutput basis functions to file. More details ... BASIS_FUNCTIONSthe label of the basis functions that you want to use=bf1 GRID_BINSthe number of bins used for the grid for writing the basis function values and derivatives=300 ... VES_OUTPUT_BASISFUNCTIONS
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 ... 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=0.1 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