ABF:Collective variables: Difference between revisions
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Each collective variable used in | Each collective variable used in an ABF simulation is defined in a separate section [CV]. These sections are included either in a special group (if the collective variables are defined directly in the main control file), or in the {MAIN} group of a separate file. The group name or file name is determined by the `fabfdef` option specified in the [[General setup|[file]]] section. | ||
==[CV]== | ==[CV]== | ||
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| [[Control key types|string]] | | [[Control key types|string]] | ||
| | | Name of the collective variable, selected from the general list of collective variables. For more information, see [[Collective Variables|Collective variables]]. This variable cannot be part of a [[managed path]]. | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| '''min_value''' | | '''min_value''' | ||
| | | | ||
| [[Control key types|real]] | | [[Control key types|real]] | ||
| | | Minimum value used for discretizing the collective variable. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| '''max_value''' | | '''max_value''' | ||
| | | | ||
| [[Control key types|real]] | | [[Control key types|real]] | ||
| Maximum value used | | Maximum value used for discretizing the collective variable. | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| '''nbins''' | | '''nbins''' | ||
| | | | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| Number of bins used | | Number of bins used for discretizing the collective variable. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| wfac | | '''wfac''' | ||
| 0 | | 0 | ||
| [[Control key types|real]] | | [[Control key types|real]] | ||
| Width for | | Width factor for Gaussian kernel smoothing, given as a multiplier of the bin width. | ||
|} | |} | ||
''Keys in bold are mandatory.'' | ''Keys in bold are mandatory.'' | ||
Revision as of 07:11, 28 May 2025
Navigation: Documentation / Methods / Adaptive Biasing Force Method / ABF:Collective variables
Each collective variable used in an ABF simulation is defined in a separate section [CV]. These sections are included either in a special group (if the collective variables are defined directly in the main control file), or in the {MAIN} group of a separate file. The group name or file name is determined by the `fabfdef` option specified in the [file] section.
[CV]
| Key | Default value | Type | Description |
| name | string | Name of the collective variable, selected from the general list of collective variables. For more information, see Collective variables. This variable cannot be part of a managed path. | |
| min_value | real | Minimum value used for discretizing the collective variable. | |
| max_value | real | Maximum value used for discretizing the collective variable. | |
| nbins | integer | Number of bins used for discretizing the collective variable. | |
| wfac | 0 | real | Width factor for Gaussian kernel smoothing, given as a multiplier of the bin width. |
Keys in bold are mandatory.