[phenixbb] How to generate metal coordination restrain

Paul Emsley pemsley at mrc-lmb.cam.ac.uk
Wed Sep 16 23:40:34 PDT 2020

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.


[*] I have recently fixed a bug related to residue indexing

More information about the phenixbb mailing list