Project ID: plumID:19.014
Source: mil-101_paper_setup/plumed_files/plumed_coordination.dat
Originally used with PLUMED version: 2.2
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
RESTART
Activate restart. More details

COORDINATIONNUMBER
Calculate the coordination numbers of atoms so that you can then calculate functions of the distribution of More details
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cn
SPECIESA
this keyword is used for colvars such as the coordination number
=1-3,61-63
SPECIESB
this keyword is used for colvars such as the coordination number
=23,24,39,40,55,56,83,84,99,100,115,116
R_0
The r_0 parameter of the switching function
=0.25
MORE_THAN
calculate the number of variables more than a certain target value
={RATIONAL R_0=0.5 NN=2 MM=4 D_0=0}
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
=cn.morethan
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
GRID_MIN
the lower bounds for the grid
=-0.5
GRID_MAX
the upper bounds for the grid
=6
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
=cn.morethan,metad.bias
FILE
the name of the file on which to output these quantities
=colvar
ENDPLUMED
Terminate plumed input. More details