Hello, I’m using the Coot 0.9.8.91 EL. I am working jointly with a computational team who are doing simulations on our PDB model. I’ve added hydrogens to my model using Coot’s Validate -> Probe clashes function. The computational team asks, when COOT adds protons using the probe clashes function, how does it assign protonation states to residues? Is it using something sophisticated that we can trust for our computational simulations or should the computational scientists use their own methods for determining protonation states?
Thank you for your time answering this question, much appreciated! Best, ‘Kate’ Sun Kyung Kim ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
