STILL : b factor refinement in xplor-3.851

Lothar Esser esser at CHOP.SWMED.EDU
Fri Nov 29 20:32:13 EST 1996



  Dear Colleagues,

    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. 
 
Example :

                        Before:    After:  

   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 ? 

 
  Thanks,
          Lothar


____________________________________________________________________________
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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