I think you have to be careful about using UFF for energies. As stated in the original paper,
"It is possible to construct a force field from simple rules and atomic parameters that is capable of reproducing most structural features across the periodic table with errors less than 0.1 A in bond distances and 5" to 10" in angle bend." Note the focus on geometry, not energy. I think it probably over-estimates barriers in order to enhance correlation with known structures. So, while Jmol can report the "energy" -- as I am doing there, mostly I do that there so you can check it out and find that it's probably really not useful. For example, a difference of about 150 kJ/mol between chair and twist-boat methylcyclohexane is not reasonable. Bob On Fri, May 21, 2010 at 12:56 PM, Jonathan Gutow <[email protected]> wrote: > Something like that. Oddly it required a complete reboot. Maybe my > javaVM got mangled in RAM. > > And Yep, this is cool. This makes me think again about using the UFF > and an easier to specify rotation of a group to do simple energy plots > for rotation about a single bond...Still thinking about the interface > though... > > Jonathan > On May 21, 2010, at 12:13 PM, [email protected] > wrote: > > > From: Robert Hanson <[email protected]> > > Subject: Re: [Jmol-users] getting script error on new example topic > > 135 (sculpt) > > To: [email protected] > > Message-ID: > > <[email protected]> > > Content-Type: text/plain; charset="iso-8859-1" > > > > Some kind of caching problem on your end, I think. Close your > > browser and > > reopen it. > > Dr. Jonathan H. Gutow > Chemistry Department [email protected] > UW-Oshkosh Office:920-424-1326 > 800 Algoma Boulevard FAX:920-424-2042 > Oshkosh, WI 54901 > http://www.uwosh.edu/facstaff/gutow > > > > > > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- 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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