Bob,
It is very cool. I have is set up at:
http://chemagic.com/web_molecules/script_page_large.aspx
On the edit screen, if you click mepOn, then subsequent edits are automatically
re-maped. The clear link turns this off. It's actually hard to stop playing
with it.
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On May 9, 2012, at 12:51 PM, Robert Hanson wrote:
> fixed -- see http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
>
> So, Otis -- I just noticed that you can conceivably have real-time MEP
> construction now along with atom creation/deletion in model kit mode. Very
> cool!
>
> On Wed, May 9, 2012 at 10:01 AM, Robert Hanson <[email protected]> wrote:
> probably just a bug. I'll try that. Do you have a Java console dump?
>
>
> On Wed, May 9, 2012 at 9:22 AM, Otis Rothenberger <[email protected]>
> wrote:
> 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
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>
>
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>
>
> --
> 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
>
>
>
> --
> 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
------------------------------------------------------------------------------
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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/
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