Project ID: plumID:23.007
Source: plumed-nest/nspe3/plumed.dat
Originally used with PLUMED version: 2.4.2
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
#! vim:ft=plumed
#RESTART  
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
=1-73
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=cn.dat
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=cv.dat
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=imp.dat

# rg 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
=1,3,4,29,31,32,52,54
# prevent r->s transition
RESTRAINT
Adds harmonic and/or linear restraints on one or more variables. More details
ARG
the arguments on which the bias is acting
=imp0,imp1,imp2
AT
the position of the restraint
=0.7,0.7,0.7
KAPPA
specifies that the restraint is harmonic and what the values of the force constants on each of the variables are
=150,150,150
LABEL
a label for the action so that its output can be referenced in the input to other actions
=restraint
PBMETAD
Used to performed Parallel Bias metadynamics. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=c,c1,c2,c3,rg,omega0,omega1,phi0,phi1,psi0,psi1,psi2,chi0,chi1,chi2
SIGMA
the widths of the Gaussian hills
=0.5,0.5,0.5,0.5,0.1,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35
HEIGHT
the height of the Gaussian hills, one for all biases
=2.5 #kj/mol
PACE
the frequency for hill addition, one for all biases
=500
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=50
GRID_MIN
the lower bounds for the grid
=-1,-1,-1,-1,-1,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi
GRID_MAX
the upper bounds for the grid
=20,20,20,20,20,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi
LABEL
a label for the action so that its output can be referenced in the input to other actions
=pb
FILE
files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found
=HILLS_c,HILLS_c1,HILLS_c2,HILLS_c3,HILLS_rg,HILLS_omega0,HILLS_omega1,HILLS_phi0,HILLS_phi1,HILLS_psi0,HILLS_psi1,HILLS_psi2,HILLS_chi0,HILLS_chi1,HILLS_chi2 ... PBMETAD
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
=500
FILE
the name of the file on which to output these quantities
=COLVAR