Project ID: plumID:19.073
Source: Paper2_setup/plumed_mlc_h2o_naf_025.dat
Originally used with PLUMED version: 2.4
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.
GYRATION
Calculate the radius of gyration, or other properties related to it. More details
LABEL
a label for the action so that its output can be referenced in the input to other actions
=gyr
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1-60
MASS_WEIGHTED
set the masses of all the atoms equal to one

METAD
Used to performed metadynamics on one or more collective variables. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=gyr
SIGMA
the widths of the Gaussian hills
=0.01
HEIGHT
the heights of the Gaussian hills
=2.5
PACE
the frequency for hill addition
=500
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=298
BIASFACTOR
use well tempered metadynamics and use this bias factor
=50
FILE
a file in which the list of added hills is stored
=hills_mlc_h2o_naf_025
GRID_MIN
the lower bounds for the grid
=-0.05
GRID_MAX
the upper bounds for the grid
=1.0
GRID_SPACING
the approximate grid spacing (to be used as an alternative or together with GRID_BIN)
=0.002
GRID_SPARSE
use a sparse grid to store hills
... METAD
PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=100
ARG
the input for this action is the scalar output from one or more other actions
=gyr,metad.bias
FILE
the name of the file on which to output these quantities
=colvar_mlc_h2o_naf_025.dat
ENDPLUMED
Terminate plumed input. More details