[phenixbb] fix atoms during refinement

Pavel Afonine pafonine at lbl.gov
Mon Nov 10 09:09:05 PST 2014


You can generate and use metal coordination restraints. Run

  phenix.metal_coordination model.pdb

then check and edit (if necessary) resulting file and give to 
phenix.refine next time you run it.

I'm pretty sure you can do it in the GUI.

Pavel


On 11/10/14 8:57 AM, CPMAS Chen wrote:
> Dear All Phenix Users,
>
> Is there a way to fix certain atoms position during refinement?
>
> I have some heavy atoms identified with MR-SAD, but when I build the 
> whole molecule and have phenix to refine its position, the heavy 
> atom's position is shifted from the anomalous signal. Therefore I 
> would like to have these heavy atoms positions fixed during refinement.
>
> Thanks!
>
> Charles
>
> -- 
>
> ***************************************************
>
> Charles Chen
>
> Research Associate
>
> University of Pittsburgh School of Medicine
>
> Department of Anesthesiology
>
> ******************************************************
>
>
>
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> phenixbb at phenix-online.org
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