Parameters are in kcal, but Jmol converts those to kJ.
On Mon, Sep 5, 2011 at 3:41 PM, Robert Hanson <[email protected]> wrote:
> I believe so, but you can't really do anything with that energy. The force
> field reproduces structure, not necessarily energy. If you discover
> otherwise, do let me know.
>
> On Mon, Sep 5, 2011 at 2:18 PM, jenheta da silva <[email protected]>wrote:
>
>> Dear Bob,
>>
>> Could you please confirm the units of force constant (bond stretching)
>> used on UFF minimizations ?
>> It's kcal, correct ?
>>
>> Thank you,
>>
>> 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
>
--
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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