Overall B-Factor Refinement
The xrefin optimize overall statement optimizes
overall isotropic or anisotropic B-factors
by employing a conjugate gradient minimization using
(Eq. 13.1) as the target. For the isotropic
case, the variable is simply the overall B-factor ,
and
in Eq. 13.1 is replaced
by
|
(14.1) |
For the anisotropic case, the variables are the six parameters
of the anisotropic B-factor 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 B-factor shift. In the isotropic case,
it also adds the refined B-factor 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
Xplor-NIH 2023-11-10