Project ID: plumID:19.000
Source: sodium/plumed-metad.dat
Originally used with PLUMED version: 2.6-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
tested on master
#SETTINGS NATOMS=250
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.
LOAD
Loads a library, possibly defining new actions. More details
FILE
file to be loaded
=DebyeStructureFactor.cpp
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
ene:
ENERGY
Calculate the total potential energy of the simulation box. More details
cv:
DEBYE_STRUCTURE_FACTOR
This action is not part of PLUMED and was included by using a LOAD command More details
CUTOFF=10.5 ACTIVE_Q=2.070595
METAD
Used to performed metadynamics on one or more collective variables. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
ARG
the input for this action is the scalar output from one or more other actions
=cv
FILE
a file in which the list of added hills is stored
=Hills.data
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=350
PACE
the frequency for hill addition
=500
SIGMA
the widths of the Gaussian hills
=0.02
HEIGHT
the heights of the Gaussian hills
=10
BIASFACTOR
use well tempered metadynamics and use this bias factor
=20
GRID_MIN
the lower bounds for the grid
=1.3
GRID_MAX
the upper bounds for the grid
=2.8
GRID_BIN
the number of bins for the grid
=200
CALC_RCT
calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
WALKERS_MPI
Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... METAD
PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=500
FMT
the format that should be used to output real numbers
=%g
FILE
the name of the file on which to output these quantities
=Colvar.data
ARG
the input for this action is the scalar output from one or more other actions
=cv.*,ene,metad.bias,metad.rct
ENDPLUMED
Terminate plumed input. More details