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Partial Structure Factors

Suppose that one wants to freeze a major portion of the stucture during
refinement. Under certain conditions, one can save CPU time by
storing the calculated structure factors of the frozen part
of the molecule and then adding them to the calculated structure
factors of the free part of the molecule. The computation
of values, crystallographic target functions,
or electron density maps always refers to
(cf. Chapter 13).
Note, however, that is *not*added to when performing XREFin DO operations (Section 13.5).

In the following example, the structure factors of residues 1 and 2 are computed and written along with to the file “partial.data":

xrefin ... reflection @fobs.fob end selection=( resid 1:2 ) update do (FPART=FCALC) write reflection fobs fpart output=partial.data end end

In the next example, the partial structure factors are read, the structure factors of the remaining residues are computed, and for whole structure is computed:

xrefin ... reflection reset @partial.data end selection=( not ( resid 1:2 ) ) update print rfactor end

In addition, one should fix the frozen atoms during minimization and dynamics by including the statement

constraints fix=( resid 1:2 ) endbefore running minimization or dynamics. One should use “method=direct" instead of “method=FFT" if the frozen part contains more than 80% of the molecule.

*Xplor-NIH 2024-09-13*