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

Click on the labels of the actions for more information on what each action computes
tested onv2.8
tested onmaster
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.

UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
energy:
ENERGY
Calculate the total potential energy of the simulation box. More details

# Construct a bias potential using VES # # Basis functions
bf1:
BF_LEGENDRE
Legendre polynomials basis functions. More details
ORDER
The order of the basis function expansion
=20
MINIMUM
The minimum of the interval on which the basis functions are defined
=-25000
MAXIMUM
The maximum of the interval on which the basis functions are defined
=-23500
# Target distributions
TD_MULTICANONICAL
Multicanonical target distribution (dynamic). More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=td_multi
SIGMA
The standard deviation parameters of the Gaussian kernels used for smoothing the target distribution
=50.0
MIN_TEMP
Minimum temperature
=400
MAX_TEMP
Maximum temperature
=600
THRESHOLD
Maximum exploration free energy in kT
=1 ... TD_MULTICANONICAL
# Expansion
VES_LINEAR_EXPANSION
Linear basis set expansion bias. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=energy
BASIS_FUNCTIONS
the label of the one dimensional basis functions that should be used
=bf1
TEMP
the system temperature - this is needed if the MD code does not pass the temperature to PLUMED
=500.0
GRID_BINS
the number of bins used for the grid
=1000
TARGET_DISTRIBUTION
the label of the target distribution to be used
=td_multi
LABEL
a 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_SGD
Averaged stochastic gradient decent with fixed step size. More details
...
BIAS
the label of the VES bias to be optimized
=b1
STRIDE
the frequency of updating the coefficients given in the number of MD steps
=500
LABEL
a label for the action so that its output can be referenced in the input to other actions
=o1
STEPSIZE
the step size used for the optimization
=1
FES_OUTPUT
how often the FES(s) should be written out to file
=500
BIAS_OUTPUT
how often the bias(es) should be written out to file
=500
TARGETDIST_OUTPUT
how 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_STRIDE
stride for updating a target distribution that is iteratively updated during the optimization
=500 ... OPT_AVERAGED_SGD
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
FILE
the name of the file on which to output these quantities
=COLVAR
STRIDE
the frequency with which the quantities of interest should be output
=500