COMMITTOR

This is part of the generic module

Does a committor analysis.

Examples

The following input monitors two torsional angles during a simulation, defines two basins (A and B) as a function of the two torsion angles and stops the simulation when it falls in one of the two. In the log file will be shown the latest values for the CVs and the basin reached.

Click on the labels of the actions for more information on what each action computes

r1: TORSION 
ATOMS
the four atoms involved in the torsional angle 
=1,2,3,4 The TORSION action with label r1 calculates a single scalar value
r2: TORSION 
ATOMS
the four atoms involved in the torsional angle 
=2,3,4,5 The TORSION action with label r2 calculates a single scalar value
COMMITTOR ...
   
ARG
compulsory keyword 
the labels of the values which is being used to define the committor surface 
=r1,r2 
   
STRIDE
compulsory keyword ( default=1 )
the frequency with which the CVs are analyzed 
=10 
   
BASIN_LL1
compulsory keyword 
List of lower limits for basin #. 
=0.15,0.20 
   
BASIN_UL1
compulsory keyword 
List of upper limits for basin #. 
=0.25,0.40 
   
BASIN_LL2
compulsory keyword 
List of lower limits for basin #. 
=-0.25,-0.40 
   
BASIN_UL2
compulsory keyword 
List of upper limits for basin #. 
=-0.15,-0.20 
...The COMMITTOR action with label 

Glossary of keywords and components

Compulsory keywords

ARG	the labels of the values which is being used to define the committor surface
BASIN_LL	List of lower limits for basin #. You can use multiple instances of this keyword i.e. BASIN_LL1, BASIN_LL2, BASIN_LL3...
BASIN_UL	List of upper limits for basin #. You can use multiple instances of this keyword i.e. BASIN_UL1, BASIN_UL2, BASIN_UL3...
STRIDE	( default=1 ) the frequency with which the CVs are analyzed

Options

NOSTOP	( default=off ) if true do not stop the simulation when reaching a basin but just keep track of it
FILE	the name of the file on which to output the reached basin
FMT	the format that should be used to output real numbers