I think Garib has looked into this and introduced an option to specify residues
range for iso/aniso B refinement in one of the latest refmac versions. He'll
probably jump into the thread soon to clarify this option.
Boaz
Boaz Shaanan, Ph.D.
Dept. of Life Sciences
Ben-Gurion University of the Negev
Beer-Sheva 84105
Israel
E-mail: bshaa...@bgu.ac.il
Phone: 972-8-647-2220 Skype: boaz.shaanan
Fax: 972-8-647-2992 or 972-8-646-1710
________________________________________
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Ethan Merritt
[merr...@u.washington.edu]
Sent: Thursday, August 04, 2011 6:26 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Mixed Iso/Aniso in refmac5
On Thursday, 04 August 2011, Yuri Pompeu wrote:
> Hello everyone,
> How does refmac5 pick atoms for B-factor refinement, particularly with the
> mixed option enabled?
In the MIX option, it simply keeps the atom treatment as it is given
in the input file. Atoms with an ANISOU record are refined anisotropically,
the remaining atoms are not.
In the case of modeling anisotropy using TLS, the atom selection is done
in a separate file *.tls or *.tlsin.
Ethan
> I dont see a place for entering a manual selection, eg resname FMN...
> Thank you
>
