PLUMED-NEST

Project ID: plumID:22.042
Source: WT-A104_RUN1/plumed.dat
Originally used with PLUMED version: 2.7.3
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

phiThe TORSION action with label phi calculates the following quantities:
 Quantity   
 Type   
 Description  
phi
scalar
the TORSION involving these atoms: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1402,1404,1406,1412
psiThe TORSION action with label psi calculates the following quantities:
 Quantity   
 Type   
 Description  
psi
scalar
the TORSION involving these atoms: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1404,1406,1412,1414

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
=phi,psi
  
PACE
the frequency for hill addition
=100
  
HEIGHT
the heights of the Gaussian hills
=0.5
  
SIGMA
the widths of the Gaussian hills
=0.1,0.1
  
BIASFACTOR
use well tempered metadynamics and use this bias factor
=15.0
  
FILE
 a file in which the list of added hills is stored
=HILLS
  
GRID_MIN
the lower bounds for the grid
=-pi,-pi
  
GRID_MAX
the upper bounds for the grid
=pi,pi
  
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=300
  
FMT
specify format for HILLS files (useful for decrease the number of digits in regtests)
=%14.6f
... METAD

The METAD action with label  calculates the following quantities:
 Quantity   
 Description  
.bias
the instantaneous value of the bias potential
PRINT
Print quantities to a file. More details
 
ARG
the labels of the values that you would like to print to the file
 
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