Hey Birgit! You'll need an actual computational chemistry package to
calculate an electrostatic potential energy surface. For small jobs, check
out WebMO: http://buchner.chem.hope.edu/~webmodemo/cgi-bin/webmo/login.cgi.
You can build a molecule, optimize its geometry, then calculate its
molecular orbitals and electrostatic potential. The output can be
downloaded.
I could be wrong, but I *think* the .MO files that come out of a Mopac
WebMO job contain information about electrostatic potential.
Cheers, Mike
---
Michael Evans
Department of Chemistry
University of Illinois, Urbana-Champaign
On Thu, Apr 25, 2013 at 1:22 PM, [email protected] <
[email protected]> wrote:
> **
> Hi everybody,
>
> best wishes from germany and thanks a lot specially to the develloper.
> I'm chemistry-teacher in germany and use the Wiki-extension to create
> interactive pictures for my pupils. Look for example at the page
> http://wikis.zum.de/chemie-digital/Frau_Lachner/Was_die_Siedetemperatur_von_Molek%C3%BClen_beeinflusst#Van_der_Waals-Kr.C3.A4fte.
>
> I managed it to use little scripts and buttons even if the informations
> for the extensions are not so clear and easy.
>
> I'm new to the list because I wanted to show the electrostatic potential
> of a molecule on its surface. There are of cause some informations on the
> help pages for scripting. As far as I understand the help-text, Jmol can
> not calculate it on its own but only show it, if it is given in a file.
>
> But I do not understand how to get such a file? What kind of software is
> needed?
>
> As Linux-User I use Avogadro to draw the molecules. And Avogadro can
> calculate the electrostatic potential. Can I save the calculations from
> Avogardo?
>
> Best regards and thanks for your efforts, Birgit
>
>
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