Overall BFactor Refinement
The xrefin optimize overall statement optimizes
overall isotropic or anisotropic Bfactors
by employing a conjugate gradient minimization using
(Eq. 13.1) as the target. For the isotropic
case, the variable is simply the overall Bfactor ,
and
in Eq. 13.1 is replaced
by

(14.1) 
For the anisotropic case, the variables are the six parameters
of the anisotropic Bfactor tensor , and
in Eq. 13.1 is replaced
by

(14.2) 
Note that is not touched during this procedure, but it is still
added to the modified terms to yield .
After termination,
the procedure multiplies the structure factors with the
overall Bfactor shift. In the isotropic case,
it also adds the refined Bfactor shift to the coordinate array Bs.
The structure factors must be computed
prior to invoking this routine, e.g., through the
UPDAte xrefin statement.
Subsections
XplorNIH 20240611