Collective Variables: Difference between revisions

Collective Variables (view source)

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 Collective variables (CVs) define subset of configuration space in which the free energy is being calculated.
-The CV definition can be read either from the input file or from an external file. The mode used will depend on set-up in [[General setup|[files]]] section. If the value of the fcvsdef key contains the name of the group (e.g. string starting with the "{" character) then the CV set-up will be read from this group in the input file. Otherwise the CV set-up is read from a file with the name provided by the fcvsdef key. In the later case, CV definition must be in {MAIN} group (which is implicit and can be omitted in the file).
+The CV definition can be read either from the input file or from an external file. The mode will depend on configuration in the [[General setup|[files]]] section. If the value of the fcvsdef key contains the name of the group (e.g. string starting with the "{" character) then the CV definition will be read from this group in the input file. Otherwise the CV definition will be read from a file with the name provided by the fcvsdef key. In the later case, the CV definition must be in the {MAIN} group (which is implicit and can be omitted in the file).
 The group or file can contain several collective variables. Each collective variable is specified in a single section. The name of section defines type of CV. The section contains the name key containing a unique CV name and other keys specific for a given CV type.