Action: COMMITTOR
| Module | generic |
|---|---|
| Description | Usage |
| Does a committor analysis. |   |
| This action outputs data to a file. You can read more about how PLUMED manages output files here |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | scalar | the labels of the values which is being used to define the committor surface |
Further details and examples
Does a committor analysis.
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. The log file shows 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
 |
TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,2,3,4 LABELa label for the action so that its output can be referenced in the input to other actions=r1 TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=2,3,4,5 LABELa label for the action so that its output can be referenced in the input to other actions=r2 COMMITTORDoes a committor analysis. More details ... ARGthe labels of the values which is being used to define the committor surface=r1,r2 STRIDE the frequency with which the CVs are analyzed=10 BASIN_LL1List of lower limits for basin #=0.15,0.20 BASIN_UL1List of upper limits for basin #=0.25,0.40 BASIN_LL2List of lower limits for basin #=-0.25,-0.40 BASIN_UL2List of upper limits for basin #=-0.15,-0.20 ... COMMITTOR
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARG | input | none | the labels of the values which is being used to define the committor surface |
| BASIN_LL | compulsory | none | List of lower limits for basin # |
| BASIN_UL | compulsory | none | List of upper limits for basin # |
| STRIDE | compulsory | 1 | the frequency with which the CVs are analyzed |
| FILE | optional | not used | the name of the file on which to output the reached basin |
| FMT | optional | not used | the format that should be used to output real numbers |
| NOSTOP | optional | false | if true do not stop the simulation when reaching a basin but just keep track of it |