PLUMED-NEST

Project ID: plumID:23.003
Source: Case_2/Prep/torsion_MetaD/plumed.dat
Originally used with PLUMED version: 2.8
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

thetaThe TORSION action with label theta calculates the following quantities:
 Quantity   
 Type   
 Description  
theta
scalar
the TORSION involving these atoms: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1,2,3,4
  
METAD
Used to performed metadynamics on one or more collective variables. More details
 ...

ARG
the labels of the scalars on which the bias will act
=theta
SIGMA
the widths of the Gaussian hills
=0.5
HEIGHT
the heights of the Gaussian hills
=2.4777090399459767     # kJ/mol
PACE
the frequency for hill addition
=500        # should be nstexpanded
GRID_MIN
the lower bounds for the grid
=-pi
GRID_MAX
the upper bounds for the grid
=pi
GRID_BIN
the number of bins for the grid
=100
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
=10
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
FILE
 a file in which the list of added hills is stored
=HILLS
... METAD

PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=10 
ARG
the labels of the values that you would like to print to the file
=theta,metad.bias 
FILE
the name of the file on which to output these quantities
=COLVAR