I guess the next step is to implement MMFF94 in Jmol. I had been avoiding
that because of the difficulty in atom typing. But now that that's done,
the rest is reasonably straightforward. Still, it's quite a chore. I don't
think it will happen this week.... Would this be a valuable addition or
going too far into the calculation arena?
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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