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).