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).