On Fri, May 31, 2013 at 4:27 PM, Pshemak Maslak <p...@chem.psu.edu> wrote:
> On 5/31/2013 5:04 PM, Robert Hanson wrote:
>
> In other words, it's Joules.
>
> The numbers displayed are NOT in Jules. (it is e^2 (au)/d (angstrom)).
>
No, of course not. I have no idea what I was referring to there.
>
>
>
> If the charges in the file are in atomic units (multiple of electron
> charge) and the distances are measured in angstroms the Jmol calculated
> values of electrostatic potential can be converted into kcal/mol by
> multiplying by 332.
>
>>
>> I think that is what Jmol does with Spartan files.
>>
>
> OK. If you want to visualize those colors in kcal/mol, then what you
> would do is to pre-multiply the partial charges by that constant
>
> That is good to know!
>
>
>
> {*}.partialCharge = {*}.partialCharge.all.mul(332.0637)
>
>
> Is there a way to limit the number of digit shown on hover over the
> "rainbow legend"?
>
Probably could arrange that. Not currently.
>
>
>
> Are you saying there is something special Jmol does with partial charges
> with Spartan files? I don't think so...
>
>
> No, I understood one of your comments as if some file types could have
> charges in different units (no au).
>
> I think they all are based on a proton being +1.
> PM
>
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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