ABF:Collective variables: Difference between revisions
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| Number of bins used to discretize the collective variable. | | Number of bins used to discretize the collective variable. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| | | wfac | ||
| 0 | | 0 | ||
| [[Control key types|real]] | | [[Control key types|real]] | ||
| | | Width for the Gaussian kernel smoothing specified a multiplication factor to bin width. | ||
|} | |} | ||
''Keys in bold are mandatory.'' | ''Keys in bold are mandatory.'' | ||
Latest revision as of 15:29, 22 July 2021
Navigation: Documentation / Methods / Adaptive Biasing Force Method / ABF:Collective variables
Each collective variable used in the ABF simulation is provided in a separate section [CV]. All these sections are included either in the special group if the collective variables are provided in the main control file or in the {MAIN} group of separate file. The name of the group or the file name is controlled be the fabfdef option provided in the [file] section.
[CV]
| Key | Default value | Type | Description |
| name | string | The name of collective variable from the list of general collective variables. For details, see: Collective variables. The CV cannot be a member of managed path. | |
| min_value | real | Minimal value used in the colective variable discretization. | |
| max_value | real | Maximum value used in the colective variable discretization. | |
| nbins | integer | Number of bins used to discretize the collective variable. | |
| wfac | 0 | real | Width for the Gaussian kernel smoothing specified a multiplication factor to bin width. |
Keys in bold are mandatory.