MTD:Collective variables

Navigation: Documentation / Methods / Metadynamics / MTD:Collective variables

Each collective variable used in the metadynamics 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 fmtddef 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 required by the mtd-energy utility. This option does not have any impact on the metadynamics progress.
max_value		real	Maximum value used in the colective variable discretization required by the mtd-energy utility. This option does not have any impact on the metadynamics progress.
nbins		integer	Number of bins used to discretize the collective variable required by the mtd-energy utility. This option does not have any impact on the metadynamics progress.
width	0	real	The width of imposed Gaussian at each metadynamics step.

Keys in bold are mandatory.