I am not an expert here... Is there a significative change in computational
time or in the results obtained from what can be done with the currently
implemented UFF ?
Paul
Le 9 mai 2012 à 02:50, Robert Hanson a écrit :
> 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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