PLUMED-NEST

Project ID: plumID:19.014
Source: mil-101_paper_setup/plumed_files/plumed_distances.dat
Originally used with PLUMED version: 2.2
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

RESTART
Activate restart. More details

DISTANCES
Calculate the distances between multiple piars of atoms More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d1 
GROUPA
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=1-3,61-63  
GROUPB
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=82,98,114,22,38,54 
LOWEST
 this flag allows you to recover the lowest of these variables
 
LOWMEM
 this flag does nothing and is present only to ensure back-compatibility
DISTANCES
Calculate the distances between multiple piars of atoms More details
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d2 
GROUPA
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=1-3        
GROUPB
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=61-63              
LOWEST
 this flag allows you to recover the lowest of these variables
 
LOWMEM
 this flag does nothing and is present only to ensure back-compatibility

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
=d1.lowest,d2.lowest 
SIGMA
the widths of the Gaussian hills
=0.01,0.01 
HEIGHT
the heights of the Gaussian hills
=2.5
PACE
the frequency for hill addition
=500 
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
=298 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=30 
FILE
 a file in which the list of added hills is stored
=hills
GRID_MIN
the lower bounds for the grid
=-0.1,-0.1 
GRID_MAX
the upper bounds for the grid
=6.0,6.0     
GRID_SPACING
the approximate grid spacing (to be used as an alternative or together with GRID_BIN)
=0.005,0.005 
GRID_SPARSE
 use a sparse grid to store hills
... METAD

The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the 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
=d1.lowest,d2.lowest,metad.bias 
FILE
the name of the file on which to output these quantities
=colvar

ENDPLUMED
Terminate plumed input. More details