PLUMED-NEST

Project ID: plumID:23.003
Source: Case_2/Test_1/1D_lambda_MetaD/rep_1/State_B/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

theta: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1,2,3,4
The TORSION action with label theta calculates a scalar quantitylambda: 
EXTRACV
Allow PLUMED to use collective variables computed in the MD engine. More details
 
NAME
name of the CV as computed by the MD engine
=lambda

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
=lambda 
SIGMA
the widths of the Gaussian hills
=0.01     
HEIGHT
the heights of the Gaussian hills
=2.478956208925815   
PACE
the frequency for hill addition
=500       
GRID_MIN
the lower bounds for the grid
=0   
GRID_MAX
the upper bounds for the grid
=19   
GRID_BIN
the number of bins for the grid
=19
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
=60
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad    
FILE
 a file in which the list of added hills is stored
=HILLS_1D
... 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
=10 
ARG
the input for this action is the scalar output from one or more other actions
 
FILE
the name of the file on which to output these quantities
=COLVAR