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

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Charles Chen

Research Associate

University of Pittsburgh School of Medicine

Department of Anesthesiology

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