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) 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 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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