Project ID: plumID:21.024
Source: aladip/FES_03toGS_wat/plumed.dat
Originally used with PLUMED version: 2.4
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
# set up two variables for Phi and Psi dihedral angles
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
STRIDE
the frequency with which molecules are reassembled
=1
ENTITY0
the atoms that make up a molecule that you wish to align
=1-22
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
pm:
PROPERTYMAP
Calculate generic property maps. More details
REFERENCE
the pdb is needed to provide the various milestones
=reference.pdb
PROPERTY
the property to be used in the indexing: this goes in the REMARK field of the reference
=X
LAMBDA
the lambda parameter is needed for smoothing, is in the units of plumed
=1000 bvX:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=pm.X
METAD
Used to performed metadynamics on one or more collective variables. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi
PACE
the frequency for hill addition
=500
HEIGHT
the heights of the Gaussian hills
=1.2
SIGMA
the widths of the Gaussian hills
=0.35,0.35
FILE
a file in which the list of added hills is stored
=HILLS
BIASFACTOR
use well tempered metadynamics and use this bias factor
=6.0
GRID_MIN
the lower bounds for the grid
=-pi,-pi
GRID_MAX
the upper bounds for the grid
=pi,pi
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300.0 ... METAD
# monitor the two variables and the metadynamics bias potential
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
=phi,psi,pm.X,metad.bias,bvX.pm.X_bias
FILE
the name of the file on which to output these quantities
=COLVAR