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 onv2.9
tested onmaster
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 


energy: 
ENERGY
Calculate the total potential energy of the simulation box. More details


vol: 
VOLUME
Calculate the volume 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
=10 
MINIMUM
The minimum of the interval on which the basis functions are defined
=-14750 
MAXIMUM
The maximum of the interval on which the basis functions are defined
=-12250
bf2: 
BF_LEGENDRE
Legendre polynomials basis functions. More details
 
ORDER
The order of the basis function expansion
=10 
MINIMUM
The minimum of the interval on which the basis functions are defined
=6.5 
MAXIMUM
The maximum of the interval on which the basis functions are defined
=8.25

# Target distributions

TD_MULTITHERMAL_MULTIBARIC
Multithermal-multibaric target distribution (dynamic). More details
 ...
 
MIN_TEMP
Minimum energy
=260
 
MAX_TEMP
Maximum energy
=350
 
MAX_PRESSURE
Maximum pressure
=180.66422571 # 300 MPa
 
MIN_PRESSURE
Minimum pressure
=0.06022140857
 
PRESSURE
Target 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
 
SIGMA
The standard deviation parameters of the Gaussian kernels used for smoothing the target distribution
=50.,0.05
 
THRESHOLD
 Maximum exploration free energy in kT
=1
 
LABEL
a 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_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,vol
 
BASIS_FUNCTIONS
the label of the one dimensional basis functions that should be used
=bf1,bf2
 
TEMP
the system temperature - this is needed if the MD code does not pass the temperature to PLUMED
=300.0
 
GRID_BINS
the number of bins used for the grid
=200,200
 
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
=10 # Later I found a stepsize of 1 seems to work better.
  
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
=10
  
TARGETDIST_STRIDE
stride for updating a target distribution that is iteratively updated during the optimization
=100
... 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