You can get respectable structures from UFF, but the energies are basically
nonsense (as far as I can tell). That might be a little harsh, but it's not
something people quote like they do MMFF94. I don't know that the
calculation would take any more time with MMFF94 -- in both cases you just
have a set of parameters that are assigned and then an energy calculation
that is optimized. The form of the calculation is basically identical
because they are both molecular mechanics.
On Wed, May 9, 2012 at 1:25 PM, Paul Pillot <[email protected]
> wrote:
> 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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--
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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