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The asymmetry penalty added to the objective function is defined as
 |
(7.71) |
where the sum runs over all pairs of equivalent atoms
,
is an atom weight for atom
,
is
an intra-molecular distance between atoms
in the first
segment, and
is the equivalent distance in the second
segment.
For each
, the first derivatives are:
Thus, the total first derivatives are obtained by summing the two expressions
above for all
and
distances.
Bozidar BJ Jerkovic
2001-12-21