PLUMED-NEST

Project ID: plumID:22.042
Source: MT-T102I_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

phi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1377,1379,1381,1396
The TORSION action with label phi calculates a scalar quantitypsi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1379,1381,1396,1398

The TORSION action with label psi calculates a scalar quantity
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
=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 input for this action is the scalar output from one or more other actions
 
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