ABF:Collective variables: Difference between revisions

ABF:Collective variables (view source)

Revision as of 07:11, 28 May 2025

22 bytes added , 28 May

no edit summary

Kulhanek

Bureaucrats, Administrators

289

edits

@@ Line 2: / Line 2: @@
 ----
 __NOEDITSECTION__ __NOTOC__
-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 [[General setup|[file]]] section.
+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]==
@@ Line 14: / Line 14: @@
 |
 | [[Control key types|string]]
-| The name of collective variable from the list of general collective variables. For details, see: [[Collective Variables| Collective variables]]. The CV cannot be a member of [[managed path]].
+| 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;"
 | '''min_value'''
 |
 | [[Control key types|real]]
-| Minimal value used in the colective variable discretization.
+| Minimum value used for discretizing the collective variable.
 |- style="vertical-align: top; background-color: #f6f6f6;"
 | '''max_value'''
 |
 | [[Control key types|real]]
-| Maximum value used in the colective variable discretization.
+| Maximum value used for discretizing the collective variable.
 |- style="vertical-align: top;"
 | '''nbins'''
 |
 | [[Control key types|integer]]
-| Number of bins used to discretize the collective variable.
+| Number of bins used for discretizing the collective variable.
 |- style="vertical-align: top; background-color: #f6f6f6;"
-| wfac
+| '''wfac'''
 | 0
 | [[Control key types|real]]
-| Width for the Gaussian kernel smoothing specified a multiplication factor to bin width.
+| Width factor for Gaussian kernel smoothing, given as a multiplier of the bin width.
 |}
 ''Keys in bold are mandatory.''