Hi,
currently, I am working exactly on a webpage embedding JMol (soon to be
replaced by JSMol) for the purpose of visualizing the CASTEP Magres file
format and its quantities. I'm in the group of prof. Refson, and we will
make the page public soon enough. If you're interested, I think I can send
you a copy without too many problems, I only have to ask my supervisor. But
since we're basically looking for beta testers and feedback, right now, it
should be fine.
Anyway, from what I understand the JMol "thermal" ellipsoids are the only
ones strictly centered on an atom. Personally, to visualize magnetic
shielding, I simply used the JavaScript in the page to take care of the
calculations and then submit a script to JMol, using "normal" ellipsoids
whose center and axes are calculated accordingly. So basically, I don't
think there's a native way to represent them in JMol, unless you turn your
magnetic shielding information into "fake" data for the thermal ellipsoid,
which would be quite a ugly workaround.
Best regards,
Simone Sturniolo
2013/2/19 Dominik Greim <[email protected]>
> Hi everybody,
> I wanted to know if there's a way to plot tensors as ellipsoids on
> atoms. I would like to plot the chemical shiedling tensor from CASTEP
> NMR calculations onto the atoms in my unit cell. Does someone know or
> has an idea how to achieve this?
>
> Thanks in advance
>
> Dominik Greim
>
>
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