Hi Birgit,
the following webpage shows these capabilities of Jmol regarding the
computation of MEP :
http://www.librairiedemolecules.education.fr/outils/scribmol/scrib.html (the
last two buttons to the right display the partial charges or the MEP). You can
design your own molecules in 3D just like in Avogadro, and see the effect of
different groups on the MEP.
Paul
Le 25 avr. 2013 à 21:45, Otis Rothenberger a écrit :
> 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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>
>
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