[Xplor-nih] average structure

[Charles at Schwieters.org]

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Hello Xiaohu--

> I am wondering how the x,y,z coordinates in the average structure are
> calculated by anneal.py.

The anneal.py scripts in eginput (as shipped in Xplor-NIH version 2.17)
do not compute an average structure. refine.py and analyze.py in
eginput/gb1_rdc do calculate regularized average coordinates which have
been subject to gradient minimization so that covalent geometry is
satisfied. I hope this answers your question.

best regards--
Charles
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