COMMITTOR

This is part of the analysis 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
the input for this action is the scalar output from one or more other actions. 
=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 # You can use multiple instances of this keyword i.e.
=0.15,0.20 
   
BASIN_UL1
compulsory keyword 
List of upper limits for basin # You can use multiple instances of this keyword i.e.
=0.25,0.40 
   
BASIN_LL2
compulsory keyword 
List of lower limits for basin # You can use multiple instances of this keyword i.e.
=-0.25,-0.40 
   
BASIN_UL2
compulsory keyword 
List of upper limits for basin # You can use multiple instances of this keyword i.e.
=-0.15,-0.20 
...The COMMITTOR action with label 

Glossary of keywords and components

Compulsory keywords

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
ARG	the input for this action is the scalar output from one or more other actions. The particular scalars that you will use are referenced using the label of the action. If the label appears on its own then it is assumed that the Action calculates a single scalar value. The value of this scalar is thus used as the input to this new action. If * or *.* appears the scalars calculated by all the proceeding actions in the input file are taken. Some actions have multi-component outputs and each component of the output has a specific label. For example a DISTANCE action labelled dist may have three components x, y and z. To take just the x component you should use dist.x, if you wish to take all three components then use dist.*.More information on the referencing of Actions can be found in the section of the manual on the PLUMED Getting Started. Scalar values can also be referenced using POSIX regular expressions as detailed in the section on Regular Expressions. To use this feature you you must compile PLUMED with the appropriate flag. You can use multiple instances of this keyword i.e. ARG1, ARG2, ARG3...
FILE	the name of the file on which to output the reached basin
FMT	the format that should be used to output real numbers