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There is an option in phenix.refine to do this, described here: Automated identification of elemental ions in macromolecular crystal structures. Echols N, Morshed N, Afonine PV, McCoy AJ, Miller MD, Read RJ, Richardson JS, Terwilliger TC, Adams PD Acta Cryst. D70, 1104-1114 (2014). Pavel On Tue, Jul 31, 2018 at 5:39 AM, <[log in to unmask]> wrote: > Dear BB, > > > > I know it has been discussed some time ago, but a google search did not > come up with anything useful. > > > > I need a program which analyzes the bound waters and suggests whether a > particular water might be a chloride, calcium, sulfate, sodium or something > else. Preferably a program that can be run off-line (not a web server), but > if there is no choice, we will use a webserver as well. > > > > Thank you for your suggestions! > > Herman > > > > > > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1