[phenixbb] How to generate metal coordination restrain

Nigel Moriarty nwmoriarty at lbl.gov
Wed Sep 16 17:09:33 PDT 2020


Are not the .edits files for the metal coordinates?

Re Coot: Coot is a different program and uses it's own algorithm for metal
restraints. If you want them for Coot, you may have to contact the author,
Paul Emsley.



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, Sep 16, 2020 at 5:02 PM Shramana Chatterjee <schatter90 at gmail.com>

> Hi,
> I am trying to generate restraints for metal ions. Ready set is processing
> the pdb but it is not generating any output file. I don't want to add
> hydrogens to the model. Therefore readyset is generating only .edits file
> and finally I am unable to get any metal coordination restrains in Coot
> It would be very helpful if I get any suggestions about the
> above-mentioned problem.
> Thank you in advance.
> Regards,
> Shramana
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