X-PLOR vs Hydrogens

Thomas J. Stout stout at socrates.ucsf.edu
Mon Jan 27 19:44:51 EST 1997


I wonder if anyone could explain to me what X-PLOR
is doing to protons in 'brefinement.inp'?!?

We are currently running X-PLOR v3.8.43. 

The reason I am concerned is that the B-factors assigned
to the protons appear to be the 'refined overall B-factor'
from the beginning of the job, which isn't particularly
appropriate.  Shouldn't the assigned value more closely
approximate a 'riding model' under the assumption that
the B-factor of a particular proton will be pretty closely
related to the B-factor of the heavier atom to which it 
is attached?

-Tom

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Thomas J. Stout, Ph.D.                               stout at msg.ucsf.edu
Box 0448 Department of Biochemistry                  stout at neptune.ucsf.edu
School of Medicine                                   stout at brok.ucsf.edu
University of California, San Francisco              (415) 476-3937
San Francisco, CA 94143-0448                         (415) 476-1902 FAX
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