Collective Variables: Difference between revisions
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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 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 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. | 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. | ||
===Supported Types=== | ===Supported Types=== | ||