Whomp, I stand corrected! Thanks, Angel and Otis.
Cheers, Mike
---
Michael Evans
Department of Chemistry
University of Illinois, Urbana-Champaign
On Thu, Apr 25, 2013 at 2:45 PM, Otis Rothenberger <[email protected]>wrote:
> Hi Birgit,
>
> Jmol can calculate MMFF94 partial charges. The following script may be
> more complex than you need. It first checks to see if your file has partial
> charges. If it does not, then the MMFF94 charges are calculated. The MEP is
> then displayed:
>
> select *;if ({atomno < 10}.partialcharge == 0){calculate
> partialcharge;}isosurface resolution 0 vdw color range -.07 .07 map mep
> translucent
>
> Otis
>
> --
> Otis Rothenberger
> [email protected]
> http://chemagic.com
>
>
>
>
> On Apr 25, 2013, at 2:22 PM, [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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