yeah, it's easy. It will be
load "xxx.spartan" filter "charge=ESP"
...ok, that's done for Jmol 12.1.10.
Bob
On Sat, Sep 4, 2010 at 11:17 PM, Otis Rothenberger <osrot...@chemagic.com>wrote:
> Bob,
>
> I figured out how to pass the set of partial charges to a model, but
> this called my attention to another point. When Jmol reads the partial
> charges from a .spartan file, it looks like it picks up the Mulliken
> charges. The ESP charges are in the .spartan file. I want to use the ESP
> charges for a MEP. Hand transferring them via the aforementioned Jmol
> Script, which I now realize is:
>
> var x =
>
> Array("0.2088693","0.1516952","-0.4476991","0.2308261","0.4410353","0.1287279","-0.4561311","0.2330695","-0.1911127","0.1669000","0.1666288","0.2183779","0.1488129");{*}.partialCharge=x
>
> is not that much of a problem. But if there's an easy way to tell Jmol
> to get the ESP numbers directly, let me know.
>
> Thanks
>
> Otis
>
> --
> Otis Rothenberger
> chemagic.com
>
>
>
>
>
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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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