Project ID: plumID:19.041
Source: DpSpS_TIO/plumed.dat
Originally used with PLUMED version: 2.4.0-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
#RESTART
ENERGY
Calculate the total potential energy of the simulation box. More details
LABEL
a label for the action so that its output can be referenced in the input to other actions
=energy
COM
Calculate the center of mass for a group of atoms. More details
ATOMS
the list of atoms which are involved the virtual atom's definition
=1-52
LABEL
a label for the action so that its output can be referenced in the input to other actions
=c
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=74,c
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d
COMPONENTS
calculate the x, y and z components of the distance separately and store them as label
NOPBC
ignore the periodic boundary conditions when calculating distances

UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=d.z
AT
the positions of the wall
=1.8
KAPPA
the force constant for the wall
=1000000
LABEL
a label for the action so that its output can be referenced in the input to other actions
=uwall
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
=d.z
SIGMA
the widths of the Gaussian hills
=0.02
FILE
a file in which the list of added hills is stored
=HILLS_MTD
HEIGHT
the heights of the Gaussian hills
=2.0
PACE
the frequency for hill addition
=1000
BIASFACTOR
use well tempered metadynamics and use this bias factor
=12
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300.0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cv
GRID_MIN
the lower bounds for the grid
=-2
GRID_MAX
the upper bounds for the grid
=2
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
ARG
the input for this action is the scalar output from one or more other actions
STRIDE
the frequency with which the quantities of interest should be output
=250
FILE
the name of the file on which to output these quantities
=COLVAR