PLUMED-NEST

Project ID: plumID:19.024
Source: INPUTS/plumed-wte.dat
Originally used with PLUMED version: 2.5
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

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

# MetaD parameters
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 
SIGMA
the widths of the Gaussian hills
=500 
HEIGHT
the heights of the Gaussian hills
=2.0 
PACE
the frequency for hill addition
=125
  
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
=24 
FILE
 a file in which the list of added hills is stored
=HILLS
  
GRID_MIN
the lower bounds for the grid
=-175000 
GRID_MAX
the upper bounds for the grid
=-75000 
GRID_BIN
the number of bins for the grid
=500 
  
GRID_WSTRIDE
write the grid to a file every N steps
=500000 
GRID_WFILE
the file on which to write the grid
=BIAS
... METAD