anisotropic temperature factors

Henling, Lawrence M. lmh at
Sun Mar 14 23:21:00 EST 1993

In article <1993Mar12.203146.6291 at>, mdavoli at writes...
>I'm writing a parallel program to perform full-matrix, least-squares refinement
>of small molecular structures on a distributed memory multiprocessing system.  

>I am having no problem with the isotropic case.  My dilemma concerns the
>temperature factors and so I'm not sure what to do.  I am considering two 
>possible approaches:

 Either of your two approaches (refining temperature factors isotropically
to start with or holding them as fixed contributions to the structure factors)
would work fine. You don't have to worry about converting anisotropic 
displacement factors to isotropic ones; you won't start with anistropic values.
You do eventually have to convert the isotropic values into equivalent 
anisotropic ones if you want to refine those. Stout and Jensen (both editions) 
have a brief appendix on temperature factors.

 If you want some sample data, I can furnish you with various small molecule
structures solved here.

larry henling   lmh at

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