Project ID: plumID:19.062
Source: PT-WTE/plumed.dat
Originally used with PLUMED version: 2.3
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
en: 
ENERGY
Calculate the total potential energy of the simulation box. More details
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
ENTITY0
the atoms that make up a molecule that you wish to align
=1-558
GYRATION
Calculate the radius of gyration, or other properties related to it. More details
TYPE
The type of calculation relative to the Gyration Tensor you want to perform
=RADIUS
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=5,20,42,57,79,94,116,131,153,168,190,205,227,242,264,279,301,316,338,353,375,390,412,427,449,464,486,501,523,538
LABEL
a label for the action so that its output can be referenced in the input to other actions
=rg
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
=en
PACE
the frequency for hill addition
=250
BIASFACTOR
use well tempered metadynamics and use this bias factor
=30.0
HEIGHT
the heights of the Gaussian hills
=4.18
SIGMA
the widths of the Gaussian hills
=250
GRID_MIN
the lower bounds for the grid
=-300000.000000
GRID_MAX
the upper bounds for the grid
=-200000.000000
FILE
a file in which the list of added hills is stored
=HILLS ... METAD
#make STRIDE = to your exchange attempt frequency!!!
PRINT
Print quantities to a file. More details
FILE
the name of the file on which to output these quantities
=COLVAR
ARG
the input for this action is the scalar output from one or more other actions
=en,rg
STRIDE
the frequency with which the quantities of interest should be output
=250