PLUMED-NEST

Project ID: plumID:19.027
Source: MulticanonicalSimulations/Multicanonical/Input/plumed.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

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

RESTARTActivate restart. More details

The RESTART action with label  calculates somethingUNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A

energyThe ENERGY action with label energy calculates the following quantities:
 Quantity   
 Type   
 Description  
energy
scalar
the internal 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

The BF_LEGENDRE action with label bf1 calculates somethingTD_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

The TD_MULTICANONICAL action with label td_multi calculates somethingVES_LINEAR_EXPANSIONLinear basis set expansion bias. This action has hidden defaults. 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=b1The VES_LINEAR_EXPANSION action with label b1 calculates the following quantities:
 Quantity   
 Type   
 Description  
b1.bias
scalar
the instantaneous value of the bias potential
b1.force2
scalar
the instantaneous value of the squared force due to this bias potential.
... VES_LINEAR_EXPANSION
VES_LINEAR_EXPANSIONLinear basis set expansion bias. This action uses the defaults shown here. 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
 GRID_FMT the format to use when outputting the numbers in the grids=%14.9f
... VES_LINEAR_EXPANSION

# Optimization algorithm

OPT_DUMMYDummy optimizer for debugging. 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
  COEFFS_OUTPUT how often the coefficients should be written to file=10
... OPT_DUMMY
The OPT_DUMMY action with label o1 calculates the following quantities:
 Quantity   
 Description  
o1.value
a scalarOPT_DUMMYDummy optimizer for debugging. This action uses the defaults shown here. 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
  COEFFS_OUTPUT how often the coefficients should be written to file=10
 COEFFS_FILE the name of output file for the coefficients=coeffs.data
... OPT_DUMMY

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