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Next: Requirements Up: Grouped B-Factor and Occupancy Previous: Grouped B-Factor and Occupancy

Syntax

OPTImize GROUp
{ $<$xrefin-optimize-group-statement$>$ } END is an xrefin statement. Action takes place as soon as the END statement is issued.
$<$xrefin-optimize-group-statement$>$:==
B=$<$selection$>$
adds a selected group of atoms to the database for B-factor refinement (default: none). All atoms in the group assume the same B-factor. After the refinement has been carried out, the selections are erased.
BFMIn=$<$real$>$
specifies the minimum B-factor allowed (default: 2.0 Å$^2$).
DROP=$<$real$>$
specifies the initial expected drop in energy ( default: 10.0).
NSTEp=$<$integer$>$
is the number of conjugate gradient steps ( default: 0).
Q=$<$selection$>$
adds a selected group of atoms to the database for occupancy refinement (default: none). All atoms in the group assume the same occupancy. After the refinement has been carried out, the selections are erased. No constraints (e.g, $q_1+q_2=1$) are possible at present.
TOLErance=$<$real$>$
is the gradient that forces exit ( default: 0).

Xplor-NIH 2024-09-13