Wait, no, it's:
load "xxx.spartan" filter "ESPCHARGES"
On Sun, Sep 5, 2010 at 8:34 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> 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
>
--
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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