Re: [Jmol-users] Add NMR parameters to "measurements"

[E.L. W. <eg...@sc...>]

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On Wednesday 31 March 2004 11:29, Miguel wrote:
> > 	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)?
>
> I *suspect* that added them will be easy.

This is basically what Christoph Steinbeck made the plugin for.
So, it should already be possible (or almost)...

> I am not a chemist and am not familiar with these parameters.

Christoph, can you reply?

Egon

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eg...@sc...
PhD on Molecular Representation in Chemometrics
Nijmegen University
http://www.cac.sci.kun.nl/people/egonw/
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