Syntax

OPTImize BFACtor

{ <xrefin-optimize-bfactor-statement> } END is an xrefin statement. Action takes place as soon as the END statement is issued.

<xrefin-optimize-bfactor-statement>:==

ASIGma=<selection>=<real>

specifies the target standard deviation between B-factors of selected atoms connected by an angle . Multiple specification is possible ( default: none).

BFMIn=<real>

specifies the minimum B-factor allowed ( default: 2.0 Å).

BSIGma=<selection>=<real>

specifies the target standard deviation between B-factors of selected bonded atoms . 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 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).