PLUMED-NEST

Project ID: plumID:19.016
Source: 2.conformers_solidbulk/plumed.dat
Originally used with PLUMED version: 2.3
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

t0The TORSION action with label t0 calculates the following quantities:
 Quantity   
 Type   
 Description  
t0
scalar
the TORSION involving these atoms: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=393,394,395,396
t1The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
t1
scalar
the TORSION involving these atoms: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=397,393,394,395
t2The TORSION action with label t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
t2
scalar
the TORSION involving these atoms: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=394,395,396,399

METAD
Used to performed metadynamics on one or more collective variables. This action has hidden defaults. More details
 ...
 
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
 
ARG
the labels of the scalars on which the bias will act
=t0,t1,t2 
SIGMA
the widths of the Gaussian hills
=0.20,0.20,0.20 
HEIGHT
the heights of the Gaussian hills
=1.20 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=5 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300.0 
PACE
the frequency for hill addition
=500
 
GRID_MIN
the lower bounds for the grid
=-pi,-pi,-pi 
GRID_MAX
the upper bounds for the grid
=pi,pi,pi 
GRID_BIN
the number of bins for the grid
=150,150,150
... METAD
METAD
Used to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More details
 ...
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
 
ARG
the labels of the scalars on which the bias will act
=t0,t1,t2 
SIGMA
the widths of the Gaussian hills
=0.20,0.20,0.20 
HEIGHT
the heights of the Gaussian hills
=1.20 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=5 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300.0 
PACE
the frequency for hill addition
=500
 
GRID_MIN
the lower bounds for the grid
=-pi,-pi,-pi 
GRID_MAX
the upper bounds for the grid
=pi,pi,pi 
GRID_BIN
the number of bins for the grid
=150,150,150
 
FILE
 a file in which the list of added hills is stored
=HILLS
... METAD

PRINT
Print quantities to a file. More details
 
ARG
the labels of the values that you would like to print to the file
=t0,t1,t2,metad.bias 
STRIDE
 the frequency with which the quantities of interest should be output
=100 
FILE
the name of the file on which to output these quantities
=COLVAR.data

The PRINT action with label  calculates something
ENDPLUMED
Terminate plumed input. More details