Hi,
How important is it that the molecule is completely within the ellipsoid?
I have seen the use of the "inertia equivalent ellipsoid" to characterize
molecules.
e.g. MDanalysis [1] calculates the principal axes from the moment of
inertia [2].
The resulting eigenvectors can be used to construct the inertia equivalent
ellipsoid.
That might be a useful addition to Jmol as well.
Oliver
[1] http://code.google.com/p/mdanalysis/
[2] source-code of
AtomGroup.principalAxes()<http://code.google.com/searchframe#5tmZDZKD7HI/package/MDAnalysis/core/AtomGroup.py&q=principalAxis%20package:mdanalysis%5C.googlecode%5C.com&l=967>
On Mon, Feb 11, 2013 at 12:10 PM, Robert Hanson <[email protected]> wrote:
> The closest I could suggest would be using the dimensions of a boundBox.
> You are right that there is significant math if you want "the tightest
> ellipsoid" -- I'm guessing that's an Eigenfunction problem.
>
>
> On Mon, Feb 11, 2013 at 4:22 AM, Martin Guetlein <
> [email protected]> wrote:
>
>> Hi,
>>
>> is there a convenient way to draw an ellipsoid that envelops a model?
>>
>> This command would draw a sphere that envelops a model:
>> > ellipsoid ID <myEllipsoid> AXES {<modelRadius> 0 0} {0 <modelRadius> 0}
>> {0 0 <modelRadius>} CENTER <modelCenter>
>> But most compounds are sort of longish, and it would be nice to use an
>> ellipsoid for that (I fear that there is a lot of ugly math involved to get
>> that done, though).
>>
>> Cheers,
>> Martin
>>
>> --
>> Dipl-Inf. Martin Gütlein
>> Phone:
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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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