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).

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, ) are possible at present.

TOLErance=<real>

is the gradient that forces exit ( default: 0).