If you first use
calculate partialcharge
then
isosurface vdw map mep
will work. Jmol will use MMFF94 to do the partial charge calculation.
On Sat, Apr 30, 2016 at 12:52 AM, Birgit Lachner <bir...@lachner-net.de>
wrote:
> Dear JSmol/Jmol Friends/Devellopers ...
>
> I'm very happy to have JSMol in my Wiki but I want to go on show with
> scripting a MEP. So I go through the instructions at the help pages of
> St.Olaf and tried several things in Jmol with the scripting console. But it
> does not really worked as wanted.
>
> So have got a first question before I start more detailed questions:
>
> Is it possible that I need a special file with more informations than just
> the structure of the moelcule? Because when I draw a meolcule in Jmol and
> use the command "*isosurface resolution 6 SOLVENT map MEP *" there is the
> answer that the file does not contain the informations for that.
>
> So, how to I get these informations and what kind of file can contain
> these informations?
>
> Or is it not yet possible to show the MEP in the JSmol-Wiki-Extension?
>
> Thanks für you help,
>
> Birgit
>
> PS. BTW I wrote some informations down how to use scripting to show
> LCAO-Orbitals in german:
> http://wikis.zum.de/chemie-digital/Scripting_mit_Jmol
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
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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