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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)
where the restraining term is given by
(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