[phenixbb] ADP refinement

Nathaniel Echols nechols at lbl.gov
Thu May 26 10:15:03 PDT 2011

On Thu, May 26, 2011 at 8:53 AM, Christian Roth <
christian.roth at bbz.uni-leipzig.de> wrote:

> I am sorry for this very stupid question, but I probably overlooked the
> relevant text in the documentation. I requested the refinement of a heavy
> atom
> (chloride) with anisotropic ADP. In the log than isotropic refined ADP were
> set
> for 0 atoms. I guess I have to define all other chains as isotropic. Is
> that
> right. I have a lot of chains, it would be possible but a pain (more than
> 40
> chains). Is there a something like refine anisotropic chain x and all
> others
> isotropic?

You could set the anisotropic selection to "element CL" and the isotropic
selection to "not (element CL)".

However, in theory if you explicitly set the anisotropic selection, by
default everything else will be isotropic, so I'm not sure why it says 0
atoms - could you please send the log file to help at phenix-online.org (not
the list)?  Were you using the GUI or the command line?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20110526/3fc313a1/attachment.htm>

More information about the phenixbb mailing list