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Next: Example: Reducing Parameters Learned Up: Reducing to Type-based Parameters Previous: Reducing to Type-based Parameters

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 $\vert$ 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 $\vert$ 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).

Xplor-NIH 2024-09-13