Project ID: plumID:19.041
Source: DDD_SIO/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 onv2.10
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
=1-48
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
=1893,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 labels of the scalars on which the bias will act
=d.z
SIGMA
the widths of the Gaussian hills
=0.021
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 labels of the values that you would like to print to the file
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