How to generate metal coordination restrain
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
Shramana
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.
Cheers
Nigel
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Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : [email protected]
Fax : 510-486-5909 Web : CCI.LBL.gov
On Wed, Sep 16, 2020 at 5:02 PM Shramana Chatterjee
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 _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]
On 17/09/2020 00:59, Shramana Chatterjee wrote:
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
Coot 0.9 generates metal coordination link distance restraints on the fly and you can't stop it doing so [*]. You can add any type of metal coordination restraints into Coot if they are in the format of Refmac external restraints (as you might get as the output of ProSMART) using the Restraints module. If you have metal angle or non-bonded contact restraints, I'd like to know how you went about generating them. Paul. [*] I have recently fixed a bug related to residue indexing
participants (3)
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Nigel Moriarty
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Paul Emsley
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Shramana Chatterjee