Re: [ccp4bb]: a general question on anisotropic B-factors

[Tim F <fenn@brandeis.edu>]

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On Mon, 7 Apr 2003, S. Thiyagarajan wrote:

>
> 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.
>

If this is the case, I wrote a python script (utilizing Numeric and
Scientific Python, so there are a few dependencies) that does this for
you:

http://www.brandeis.edu/~fenn/scripts.php3  (and see pdbvariance.py)

It writes out a new PDB file, including the ANISOU tensors expressing the
variance.  I tried to comment the script well such that its method is
clear.  Hope this helps.

	Regards,
	Tim

-- 
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        Tim Fenn
        fenn@brandeis.edu
        Rosenstiel Basic Medical Sciences Research Center
        Brandeis University, Mail Stop 029
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