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Next: Requirements Up: Overall B-Factor Refinement Previous: Overall B-Factor Refinement

Syntax

OPTImize OVERall
{ $<$xrefin-optimize-overall-statement$>$ } END is an xrefin statement. Action takes place as soon as the END statement is issued.
$<$xrefin-optimize-overall-statement$>$:==
ANISotropic=$<$logical$>$
carries out anisotropic refinement if TRUE; if FALSE, isotropic refinement is carried out ( default: FALSE).
B=$<$real$>$
is a starting overall isotropic B-factor (only for ANISotropic = FALSE) (default: 0).
B11=$<$real$>$
B22=$<$real$>$ B33=$<$real$>$ B12=$<$real$>$
B13=$<$real$>$ B23=$<$real$>$ is a starting overall anisotropic B-factor (only for ANISotropic=TRUE) (default: 0).
DROP=$<$real$>$
is the initial expected drop in the target function (default: 10.0).
NSTEp=$<$integer$>$
is the number of least-squares cycles ( default: 5).
TOLErance=$<$real$>$
specifies the termination criterion: minimal gradient (default: 0).

Xplor-NIH 2024-09-13