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