Dear Paul, Here I fully agree with Eike. With the real space refinement in the new coot the ligand often goes everywhere, except where it should go. Changing the Xray weight helps sometimes, but not always. In many cases I do not real-space refine and leave it to Buster to do the refinement. It would be very good if the old behavior could be reinstalled.
Best regards, Herman Von: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> Im Auftrag von Schulz, Eike-Christian Gesendet: Freitag, 4. September 2020 10:36 An: CCP4BB@JISCMAIL.AC.UK Betreff: [EXTERNAL] [ccp4bb] Going back to Coot 0.8 EXTERNAL : Real sender is owner-ccp...@jiscmail.ac.uk<mailto:owner-ccp...@jiscmail.ac.uk> Dear Paul, I have been working with coot for over 10 years now with little reason to complain. However, in spite of trying for a few months now, I am not getting warm with coot 0.9. I like the new eye-candy, and the more organized menus. But fitting residues and ligands into ED, has never before been so difficult, and frankly it annoys me that previously simple tasks have become an effort. It seems as if coot and I see different minima and we always disagree where to put the residue. At the moment all my data are at convenient resolutions of 1.7Å or better, so there is little ambiguity on that side. I am using all default settings, but maybe there is something that needs to be changed? * Is there a way to go back to the old (0.8-style) fitting functions in coot 0.9? If so how? * If not, which of the last coot versions (https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/binaries/release/<https://urldefense.proofpoint.com/v2/url?u=https-3A__www2.mrc-2Dlmb.cam.ac.uk_personal_pemsley_coot_binaries_release_&d=DwMGaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=3AflakQZ5Fz_M9sPnssJL3oU4C-u25224gN5ljs5KwA&s=_vveOeCJ42OXDKFFrxFP_yaBEA0xSQBIGW2RWy8kmAk&e=>) would you recommend? With best regards, Eike ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_WA-2DJISC.exe-3FSUBED1-3DCCP4BB-26A-3D1&d=DwMGaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=3AflakQZ5Fz_M9sPnssJL3oU4C-u25224gN5ljs5KwA&s=75WQhZGYOtd4zWRp-4QbaftNeHjcD7TdnUNJCeafm8o&e=> ######################################################################## 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/
