On 08/05/2020 18:34, Kevin Jude wrote:
I have a Fab with an interchain disulfide that I'd like to refine with sphere refine, but SG atoms repel each other. I have no trouble with intramolecular disulfides. Is there anything I can do to restrain this bond in coot? I'm using coot 0.9 for OS X from the CCPEM April 24 nightly release.
Ah, sorry. This was an oversight of mine - I presumed that that there would not be any reasonable inter-chain bonds - they get rejected at the restraint generation stage. I will add a note about this bug/oversight in the TODO list for 0.9.1.
You might be able to add a additional/external atom-atom distance restraint, I haven't thought about this before, so not tested.
Regards, Paul. ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=COOT&A=1
