On Tue, 2021-06-01 at 20:45 +0100, David M Dranow wrote: > > Does anyone have a decent set of refinement parameters for Coot 0.9.5 in > linux? My colleagues and I find that using > the "r" shortcut causes most waters to fly off and center on carbons, > sometimes as far away as 45 Å! I've tried to > change the overall weight and Lennard-Jones epsilon, and Geman-McClure alpha > and I find no combination that keeps all > waters within the density that they already are in. I'd be happy to provide > a model and map to demonstrate this > phenomenon. Our current work-around is to use R, but this is not ideal. If > anyone has any idea how to fix this, we > would greatly appreciate any advice. >
This reminds me of the exchange about the new refinement on CCP4BB some time ago. Briefly, people reported problems that I wasn't seeing. So I'd like to see what you see. Either make a screencast of your session or conjure up a coordinates file and a list of coot operations that makes the issue apparent. Until then, I am in the dark. Regards, Paul. ######################################################################## 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/
