PLUMED-NEST

Project ID: plumID:19.016
Source: 1.singleSUC_water/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

t0: 
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 t0 calculates a scalar quantityt1: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=5,1,2,3
The TORSION action with label t1 calculates a scalar quantityt2: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=2,3,4,7

The TORSION action with label t2 calculates a scalar quantity
METAD
Used to performed metadynamics on one or more collective variables. More details
 ...
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
 
ARG
the input for this action is the scalar output from one or more other actions
=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

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
 
ARG
the input for this action is the scalar output from one or more other actions
=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

ENDPLUMED
Terminate plumed input. More details