oh, http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
On Fri, May 18, 2012 at 11:04 PM, Robert Hanson <[email protected]> wrote:
> New feature for 12.3.26:
>
> set energyUnits "kJ"
> set energyUnits "kcal"
>
> default is kJ; affects the output of the minimization command
>
> Also, since MMFF94 is running so smoothly, I've made it the default force
> field. I think it's a more energy-relevant force field than UFF, and it
> seems t be running plenty fast.
>
> If atoms can't be typed (MMFF94 only applies to H, C, N, O, F, Si, P, S,
> Cl, Br, I, and a few metal ions) then the calculation automatically shifts
> to UFF. You'll know if that happened, because the energy reports now
> include "MMFF" or "UFF".
>
> 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
>
--
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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