Individual B-Factor Refinement
This statement optimizes individual
(restrained) isotropic B-factors.
Distinctions between backbone
and side-chain B-factor restraints can be made by appropriate
selections. B-factors of atoms
are both selected in xrefin and free to move.
The procedure minimizes the target function
(14.3) |
(14.4) | |||
The summations are carried out over all bond and angle terms present in the molecular structure that involve selected and free atoms. The last sum is used only if non-crystallographic symmetry restraints are present (see Chapter 18). The Powell conjugate gradient minimization method is used.
Subsections
Xplor-NIH 2024-09-13