Project ID: plumID:19.023
Source: 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
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
=1,5,6,7,9,11,15,16,17,19 #variables phi:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15 psi:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17 rg:
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
=1,5,6,7,9,11,15,16,17,19
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,rg
FILE
the name of the file on which to output these quantities
=COLVAR
STRIDE
the frequency with which the quantities of interest should be output
=100 #Well-tempered MetaD lines, one for each CV. For each replica the value of the BIASFACTOR should be changed. a:
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
=phi
SIGMA
the widths of the Gaussian hills
=0.3
TAU
in well tempered metadynamics, sets height to (k_B Delta T*pace*timestep)/tau
=12
PACE
the frequency for hill addition
=500
BIASFACTOR
use well tempered metadynamics and use this bias factor
=15
GRID_MIN
the lower bounds for the grid
=-pi
GRID_MAX
the upper bounds for the grid
=pi
FILE
a file in which the list of added hills is stored
=HILLSphi b:
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
=psi
SIGMA
the widths of the Gaussian hills
=0.3
TAU
in well tempered metadynamics, sets height to (k_B Delta T*pace*timestep)/tau
=12
PACE
the frequency for hill addition
=500
BIASFACTOR
use well tempered metadynamics and use this bias factor
=15
GRID_MIN
the lower bounds for the grid
=-pi
GRID_MAX
the upper bounds for the grid
=pi
FILE
a file in which the list of added hills is stored
=HILLSpsi c:
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
=rg
SIGMA
the widths of the Gaussian hills
=0.007
TAU
in well tempered metadynamics, sets height to (k_B Delta T*pace*timestep)/tau
=12
PACE
the frequency for hill addition
=500
BIASFACTOR
use well tempered metadynamics and use this bias factor
=15
GRID_MIN
the lower bounds for the grid
=0
GRID_MAX
the upper bounds for the grid
=0.4
FILE
a file in which the list of added hills is stored
=HILLSrg