Dear Paul, I agree to Oliver. In situations where you want to fit a "dummy water" to a difference density peak (to determine distances to the environment) or try the fit of solvent molecules to yet unexplained density, it would be nice to first obtain an optimal fit and next think about the environment and possible bumps and partial occupancy. I had this problem already several times, that I could not get a good fit because of the model repulsions. Even if two partially occupied waters are at closed distance the repulsions appear to be active in RSR. It is not about the old method being better.
Best wishes, Norbert ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
