Hi John,
I guess the average structure gets an extra regularization step (which
is useful when you calculate more than a structure).
The small differences you see are just structural noise.
Cheers,
Gabriel
On 7/18/18 7:18 AM, John Stiller wrote:
Dear all,
I'm running a series of single structure calculations (i.e 1 structure
calculated per call of XPLOR). When I'm analyzing the resultant
output, I'm seeing a notable difference in variable values between the
solved structure (refine_0.sa <http://refine_0.sa>) and the average
(refine_ave.pdb). Additionally, the structures are not identical,
though very similar.
This seems puzzling to me as with only a single structure calculated,
the 'average' structure should be identical to the one calculated.
Is there an easy explanation for this observation? If not, is one of
these two solutions (refine_0.sa <http://refine_0.sa> vs
refine_ave.pdb) more trustworthy?
Bests,
John
--
*John B. Stiller*
Ph.D. Candidate
Kern Group
Department of Biochemistry
Brandeis University
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