OK. I've added n and cos(n phi0) in the listings. That latter term is either
1 or -1, depending upon whether the torsion at 0 is stabilized (sp2-sp2, for
instance) or destabilized (sp3-sp3). For full details, see
http://jmol.svn.sourceforge.net/viewvc/jmol/trunk/Jmol/src/org/jmol/minimize/forcefield/CalculationsUFF.java?content-type=text%2Fplain(which
is an interesting read, for sure!)
Bob
On Wed, Jun 15, 2011 at 11:40 AM, jenheta da silva <[email protected]>wrote:
> Thank you again. It works beautifully.
>
> Nevertheless, I would like to clarify one last thing after looking at the
> UFF output data.
> What are the functional forms of angle and torsional terms being used in
> Jmol ?
>
> I initially thought they would be similar to : http://klausmay.com/uff.pdf
> but the number of parameters at Jmol output differs from it (for instance,
> I
> expected to find three terms for dihedrals : V, n and phi_0 but instead
> Jmol outputs only two)
>
> Jen
>
>
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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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