Project ID: plumID:21.036
Source: DHH1N_sampling/PTMetaD-WTE/plumed_PE_PTMetaD-WTE.dat
Originally used with PLUMED version: 2.5.2
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
#RESTART

MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
 
STRUCTURE
a file in pdb format containing a reference structure
=Protein.pdb 
MOLTYPE
 what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible
=protein

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
=1-709

ene: 
ENERGY
Calculate the total potential energy of the simulation box. More details

ened: 
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
=ene 
PACE
the frequency for hill addition
=500 
HEIGHT
the heights of the Gaussian hills
=1.2 
SIGMA
the widths of the Gaussian hills
=2000.0 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=12 
FILE
 a file in which the list of added hills is stored
=HILLS

PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=5000 
ARG
the input for this action is the scalar output from one or more other actions
=ene,ened.bias 
FILE
the name of the file on which to output these quantities
=COLVAR_ENE