Maximum likelihood during XPLOR refinement

Jim thompson at DCCC.MED.UMN.EDU
Thu Nov 6 17:49:05 EST 1997


I was reading from Brunger, Adams, Rice in Structure 5:325-336, 1997
which presents a maximum likelihood target for the Exray energy function
in X-PLOR and a comparison of its use in refinement to that of the
least-squares residual Exray term.  Is X-PLOR now able to calculate
the maximum likelihood variance from cross-validated sigmaa, Fo, and Fc?
Or perhaps it must be computed elsewhere and entered into the residual 
target function as reflection weights?  Will someone that has
implemented maximum likelihood in X-PLOR discuss how they did it or send
me their *.inp file.  Thank you.

Jim Thompson
thompson at dccc.med.umn.edu



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