ABF:Collective variables

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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.
maxforce	0	real	Maximum absolute value of allowed force to be used to bias the simulation. If the force overcomes this limit it is set to zero. This filter is not applied if the requested maxforce is zero.
switch	0	real	Switching interval from the min and max values of the collective variable. In this interval, the biasing force is switched from its estimated value towards zero at the boundaries. This filter is not applied if the requested switch interval is zero.

Keys in bold are mandatory.