Project ID: plumID:19.044
Source: MultithermalMultibaricSimulations/MultithermalMultibaric/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

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

energy: ENERGYCalculate the total potential energy of the simulation box. More details
vol: VOLUMECalculate the volume 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=10 MINIMUMThe minimum of the interval on which the basis functions are defined=-14750 MAXIMUMThe maximum of the interval on which the basis functions are defined=-12250 bf2: BF_LEGENDRELegendre polynomials basis functions. More details ORDERThe order of the basis function expansion=10 MINIMUMThe minimum of the interval on which the basis functions are defined=6.5 MAXIMUMThe maximum of the interval on which the basis functions are defined=8.25 # Target distributions TD_MULTITHERMAL_MULTIBARICMultithermal-multibaric target distribution (dynamic). More details ... MIN_TEMPMinimum energy=260 MAX_TEMPMaximum energy=350 MAX_PRESSUREMaximum pressure=180.66422571 # 300 MPa MIN_PRESSUREMinimum pressure=0.06022140857 PRESSURETarget pressure of the barostat used in the MD engine=0.06022140857 STEPS_PRESSURE Number of pressure steps=20 STEPS_TEMP Number of temperature steps=20 SIGMAThe standard deviation parameters of the Gaussian kernels used for smoothing the target distribution=50.,0.05 THRESHOLD Maximum exploration free energy in kT=1 LABELa label for the action so that its output can be referenced in the input to other actions=td_multi ... TD_MULTITHERMAL_MULTIBARIC
# Expansion
VES_LINEAR_EXPANSIONLinear basis set expansion bias. More details ... ARGthe labels of the scalars on which the bias will act=energy,vol BASIS_FUNCTIONSthe label of the one dimensional basis functions that should be used=bf1,bf2 TEMPthe system temperature - this is needed if the MD code does not pass the temperature to PLUMED=300.0 GRID_BINSthe number of bins used for the grid=200,200 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=10. # Later I found a stepsize of 1 seems to work better. 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=10 TARGETDIST_STRIDEstride for updating a target distribution that is iteratively updated during the optimization=100 ... 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