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

Syntax

OPTImize B
{ $<$xrefin-optimize-B-statement$>$ } END is an xrefin statement. Action takes place as soon as the END statement is issued.
$<$xrefin-optimize-B-statement$>$:==
ASIGma=$<$selection$>$=$<$real$>$
specifies the target standard deviation between B-factors of selected atoms connected by an angle $\sigma_{angles}$. Multiple specification is possible ( default: none).
BFMIn=$<$real$>$
specifies the minimum B-factor allowed ( default: 2.0 Å$^2$).
BSIGma=$<$selection$>$=$<$real$>$
specifies the target standard deviation between B-factors of selected bonded atoms $\sigma_{bonds}$. Multiple specification is possible (default: none).
DROP=$<$real$>$
is the initial expected drop in energy ( default: 10.0).
NSTEp=$<$integer$>$
is the number of conjugate gradient steps ( default: 0).
RWEIght=$<$real$>$
is the weight $W_B$ for B-factor restraints. If negative, weight will be set automatically. If zero, no restraints will be computed (default: -1).
TOLErance=$<$real$>$
is the gradient that forces exit ( default: 0).

Xplor-NIH 2025-03-21