b factor refinement xplor-3.851

Lothar Esser esser at CHOP.SWMED.EDU
Mon Nov 25 15:06:49 EST 1996


  Dear Colleagues,

    I made a slightly disturbing observation during and after b factor 
refinement with xplor 3.851. Perhaps it is nothing but maybe someone 
would like to comment on that :

  It appears that atoms with q=0 have their b-factors changed after b 
factor refinement. More specifically b factors of hydrogen atoms   ( prior  
to refinement: q = 0, b = 0 ) and b factors for non-hydrogen atoms ( prior 
to refinement: q = 0, b = 100.0 ) refine to b = -0.32 and b = 99.68 
respectively. This is independent of whether I include them in structure 
factor calculation or not or whether I fix them or not. ( I am using the 
script which came with xplor 3.851 in /tutorial/xtalrefine )

  Well, I just want to know whether I should worry about it or not. 
 
  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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