I'm running NMR chemical shift calculations in gaussian98. I can
fish the isotropic chemical shifts from the output file and do the necessary
scaling.
Can you say whether it'd be a big effort to get these numbers read from within Jmol, and shown on the structure as measurements next to the appropriate atom, or possibly in a list (including atom numbers)?
Thanks, Mike
Mike Bernstein AstraZeneca Charnwood
This has been a feature of Jmol which was somehow lost during the last releases. In fact, the Gaussian98 reader in Jmol still reads the isotropic shieldings but cannot display them anymore.
I'm halfway through re-packaging this functionality as a Jmol plugin.
As always, this is a fun project of mine and only done in spare time.
Currently done:
- Plugin architecture works.
- Loading of Gaussian 98 files and display of the isotropic shieldings in a table.
- Maintenance of TMS calculation in a "standards" table, to allow conversion of isotropic shieldings into chemical shifts.
To Do:
- passing of the parsed structure to Jmol for display. (worked in B6 but does not work anymore in current HEAD version of Jmol)
- Display of the chemical shifts as annotations. For this, Miguel has made the infrastructure, so it all comes done to passing the chemmodel from the plugin to jmol. Miguel has implement a scripting command for display of arbitrary CDk properties as annotations.
Let me know if you are able/willing to contribute some work here.
Cheers,
Chris
-- Dr. rer. nat. habil. Christoph Steinbeck ([EMAIL PROTECTED]) Groupleader Junior Research Group for Applied Bioinformatics Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z�lpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786
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