STILL : b factor refinement in xplor-3.851
esser at CHOP.SWMED.EDU
Fri Nov 29 20:32:13 EST 1996
I still have no answer to my question about the b factor
refinement in xplor 3.851. Allow me to reiterate that even atoms with
q=0 had their b factors changed after b factor refinement.
I think this is quite odd.
all hydrogen atoms q=0 b=0 q=0 b=-0.17
non-H atoms q=0 b=100 q=0 b=99.83
And as I said before this is independent of whether I include these
atoms in the structure factor calculation or not.
Is this a bug or am I doing something wrong ?
Dr. Lothar Esser
Howard Hughes Medical Institute
5323 Harry Hines Blvd.
Dallas Texas 75235-9050
e-mail : esser at chop.swmed.edu
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