Bob,
I notice that attempts to calculate partialCharge on a model kit mode edited
model locks the applet. Is this calculate command incompatible with the way
that edited models are stored?
If the calculation is incompatible with edited models, there is a viable
option. When I installed 12.3.24 on our virtual model kit, I remembered that
we have an NIH "optimize" command on our edit page. This simply calls Resolver
via Jmol SMILES for an edited model and has Resolver replace the edited model
with a calculated model. The subsequent model can then be used to display the
MEP after calculate partialCharge. I'm simply going to automate the partial
charge calculation on any Resolver loaded model.
The partial charge calculation is a great new Jmol feature. Thanks for going
after this. In a way, it's even an extension of Resolver's capability, at least
as far as Jmol is concerned.
On an unrelated 12.3.24 issue, was the partial single bond extraction bug fixed
on this version?
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On May 8, 2012, at 4:04 PM, Robert Hanson wrote:
> OK, this is working.
>
> http://chemapps.stolaf.edu/jmol/docs/examples-12/simple2.htm
>
> load a model by name from either PubChem or NCI
>
> then click on the button on the right that reads "show/hide MEP"
>
>
> Bob
>
>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> 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
> ------------------------------------------------------------------------------
> Live Security Virtual Conference
> Exclusive live event will cover all the ways today's security and
> threat landscape has changed and how IT managers can respond. Discussions
> will include endpoint security, mobile security and the latest in malware
> threats.
> http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/_______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
