see http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol_12.zip
On Sun, Sep 5, 2010 at 8:34 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> 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
>
--
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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