If we are not reading this data from CASTEP files and could, we should.
On Tue, Feb 19, 2013 at 4:23 AM, Simone Sturniolo <[email protected]
> wrote:
> 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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>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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