Dear Norbert
you are correct. I am having a set of coordinates for a single atom and I want to fit a best ellipsoid for it describing its oscillations. I would like to have your comments on how to go about it.
regards
Thiyaga
Norbert Straeter <strater@chemie.fu-berlin.de> wrote:
Dear S. Thiyagarajan,
do you want to derive the anisotropic B-factors from the X-ray data (as D.
Broderson understood your question) or do you want to calculate
pseudo-ellipsoids from several coordinate sets (say you have 6
superimposed molecules)? If you want to do the latter I may be able to
provide some help, as we are currently involved in a similar problem.
Best greetings, also from Karthik Paithankar,
Norbert
On Mon, 7 Apr 2003, S. Thiyagarajan wrote:
>
> given a set of atomic coordinates, can somebody tell me how the anisotropic B-factors can be caculated. if it is just the rmsd * (8/3) * (pie**2) how are the directions assigned to the thermal ellipsoids (e.g as in ORTEP)
>
> regards
>
> thiyaga
>
>
> ===================================================
> == S. Thi! yagarajan ==
> == Research Scholar ==
> == Department of Crystallography and Biophysics ==
> == University of Madras, Guindy Campus ==
> == Chennai - 600 025. India ==
> ===================================================
>
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