Syntax

<reduce-statement>:==

SELEction=<selection>

reduces parameters for specified atoms. All atoms of a particular interaction term (bond, bond angle, etc.) have to be selected in order for the parameters for that term to be learned (default: (ALL)).

OVERwrite=TRUE | FALSE

will overwrite the existing REDUce statement type-based parameters if TRUE. If FALSE, the REDUce statement will add only new type-based parameters; it will not overwrite existing ones (default: FALSE).

MODE=AVERage | STATistical

obtains energy constants from a simple average (AVERage) or from the statistical analysis described in Eq.\ 3.1 (STATistical). The latter option is useful only when several instances of the same type-based interaction occur in the molecular structure. For single instances or zero variance, the energy constant will be set to 999999 (default: STATistics).