[phenixbb] Ensemble refinement

Nigel Moriarty nwmoriarty at lbl.gov
Wed Dec 6 11:51:32 PST 2017


George

Can you send me the files directly?

Cheers

Nigel

---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov

On Wed, Dec 6, 2017 at 10:18 AM, georgep <georgep at rice.edu> wrote:

> I’m working on an ensemble refinement but have hit a snag.
>
> I have water-coordinated Mg ions, and can restrain them just fine in a
> regular phenix refinement,
> but get  an error message about supplying a valid restraint file in
> Ensemble Refinement when  I give the same file.
> Is it because I have water molecules and they need NOT to be mentioned?
>
> Any clues appreciated.  Maybe I have to make the waters around the Mg
> special residues so they don’t compete with regular water in an update?
>
> George
>
> George N. Phillips, Jr.
> Ralph and Dorothy Looney Professor
> BioSciences at Rice
> Rice University, MS140
> 6100 Main Street
> Houston, Texas  77005-1892
> Office: +1 713.348.6951 <(713)%20348-6951>
> www.phillipslab.org
>
>
>
>
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