On Fri, Feb 26, 2010 at 1:05 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
> Hmm, now looking at that -- Why two minimize commands?
>
>
instead, for example, why not:
calculate hydrogens
....
select *
minimize steps 100
That second select might be important, since there are new atoms there.
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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