PLUMED-NEST

Project ID: plumID:19.071
Source: MFI_paper_scripts/reweighting/plumed_FB.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

pThe READ action with label p calculates the following quantities:
 Quantity   
 Type   
 Description  
p.x
scalar
values from the column labelled p.x in the file named ./position: 
READ
Read quantities from a colvar file. This action has hidden defaults. More details
  
FILE
the name of the file from which to read these quantities
=./position  
VALUES
the values to read from the file
=p.x 
IGNORE_FORCES
 use this flag if the forces added by any bias can be safely ignored
 
IGNORE_TIME
 ignore the time in the colvar file
p: 
READ
Read quantities from a colvar file. This action uses the defaults shown here. More details
  
FILE
the name of the file from which to read these quantities
=./position  
VALUES
the values to read from the file
=p.x 
IGNORE_FORCES
 use this flag if the forces added by any bias can be safely ignored
 
IGNORE_TIME
 ignore the time in the colvar file
  
STRIDE
 the frequency with which the file should be read
=1 
EVERY
 only read every nth line of the colvar file
=1

METAD
Used to performed metadynamics on one or more collective variables. This action has hidden defaults. More details
 ... 
ARG
the input for this action is the scalar output from one or more other actions
=p.x
SIGMA
the widths of the Gaussian hills
=0.05 
HEIGHT
the heights of the Gaussian hills
=0.1 
PACE
the frequency for hill addition
=500 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=5 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metadThe METAD action with label metad calculates the following quantities:
 Quantity   
 Type   
 Description  
metad.bias
scalar
the instantaneous value of the bias potential 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=120
GRID_MIN
the lower bounds for the grid
=-2.7
GRID_MAX
the upper bounds for the grid
=2.7
GRID_BIN
the number of bins for the grid
=500
GRID_WSTRIDE
write the grid to a file every N steps
=100000
GRID_WFILE
the file on which to write the grid
=grid.dat
... METAD
METAD
Used to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More details
 ... 
ARG
the input for this action is the scalar output from one or more other actions
=p.x
SIGMA
the widths of the Gaussian hills
=0.05 
HEIGHT
the heights of the Gaussian hills
=0.1 
PACE
the frequency for hill addition
=500 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=5 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=120
GRID_MIN
the lower bounds for the grid
=-2.7
GRID_MAX
the upper bounds for the grid
=2.7
GRID_BIN
the number of bins for the grid
=500
GRID_WSTRIDE
write the grid to a file every N steps
=100000
GRID_WFILE
the file on which to write the grid
=grid.dat
 
FILE
 a file in which the list of added hills is stored
=HILLS
... METAD