[Xplor-nih] average structure

[Xiaohu Peng]

Hi all,
I am wondering how the x,y,z coordinates in the average structure are
calculated by anneal.py.
After 10 lowest energy structures were produced, I tried to average the
coordinates on my own and my program produced different result other than
the one reported by anneal.py. Simply I averaged the x,y,z coordinates of
each atom from the 10 structures, and this is also stated in the Xplor
manual.

However, 'fit RMSD' of CA for each structure derived from MY average
coordinates is consistent with the reported values by anneal.py; of course
the 'fit RMSD' derived from the reported average structure is NOT.
So I am sure the program is right by all means; somehow it reports average
structure coordinates in some other manner.

So, I am wondering How exactly is the average structure is reported by
anneal.py?

Thanks a lot

Xiaohu
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