Project ID: plumID:19.027
Source: MulticanonicalSimulations/Multicanonical/Input/plumed.start.dat
Originally used with PLUMED version: 2.4-dev
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A energy : ENERGYCalculate the total potential energy of the simulation box. More details
# Construct a bias potential using VES # # Basis functions
bf1: BF_LEGENDRELegendre polynomials basis functions. More details ORDERThe order of the basis function expansion=20 MINIMUMThe minimum of the interval on which the basis functions are defined=-25000 MAXIMUMThe maximum of the interval on which the basis functions are defined=-23500 # Target distributions
TD_MULTICANONICALMulticanonical target distribution (dynamic). More details ... LABELa label for the action so that its output can be referenced in the input to other actions=td_multi SIGMAThe standard deviation parameters of the Gaussian kernels used for smoothing the target distribution=50.0 MIN_TEMPMinimum temperature=400 MAX_TEMPMaximum temperature=600 THRESHOLD Maximum exploration free energy in kT=1 ... TD_MULTICANONICAL
# Expansion
VES_LINEAR_EXPANSIONLinear basis set expansion bias. More details ... ARGthe labels of the scalars on which the bias will act=energy BASIS_FUNCTIONSthe label of the one dimensional basis functions that should be used=bf1 TEMPthe system temperature - this is needed if the MD code does not pass the temperature to PLUMED=500.0 GRID_BINSthe number of bins used for the grid=1000 TARGET_DISTRIBUTIONthe label of the target distribution to be used=td_multi LABELa label for the action so that its output can be referenced in the input to other actions=b1 ... VES_LINEAR_EXPANSION
# Optimization algorithm
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=1. FES_OUTPUThow often the FES(s) should be written out to file=500 BIAS_OUTPUThow often the bias(es) should be written out to file=500 TARGETDIST_OUTPUThow often the dynamic target distribution(s) should be written out to file=500 COEFFS_OUTPUT how often the coefficients should be written to file=100 TARGETDIST_STRIDEstride for updating a target distribution that is iteratively updated during the optimization=500 ... 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 STRIDE the frequency with which the quantities of interest should be output=500