Dear Paul, >From my experience, I agree that an option to inactivate the anti-bumping >restraints in RSR would be very useful. To be honest, my impression is that it tends to be a hindrance rather than helping, at least in cases where extensive rebuilding is required.
Best regards Oliver ================================================== PD Dr. Oliver H. Weiergräber Institut für Biologische Informationsprozesse IBI-7: Strukturbiochemie Tel.: +49 2461 61-2028 Fax: +49 2461 61-9540 ================================================== ________________________________________ From: CCP4 bulletin board [[email protected]] on behalf of Paul Emsley [[email protected]] Sent: 20 November 2021 11:37 To: [email protected] Subject: Re: [ccp4bb] COOT RSR On 20/11/2021 09:42, Matthew Snee wrote: I had a bit of trouble getting used to the new COOT real space refine... it took me an embarrassingly long time to work out that there is nothing wrong with the fitting/restraints.. You are not alone in finding Coot's RSR unintuitive (at least initially). it just doesn't seem to allow clashes with parts of the model that aren't in the selected RSR zone even when the fit would be perfect. That's right. To help out, I have added dynamic interaction analysis: use CURLEW to download the Refinement Tools and then use Refine -> Contact Dots On. Now when you use RSR you can see what's bumping into what (I usually have this feature turned on). Is there a quick way to toggle this feature on/off? No. It seems like a nice addition, but it can cause problems where one incorrect part of a partially built model prevents me building another, or for cases where two different residues/ligands occupy the same space at partial occupancy. The solution is to move the wrong parts of the model out of the way first - or include them in the set of refining residues. Paul. ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Volker Rieke Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr. Astrid Lambrecht, Prof. Dr. Frauke Melchior ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ ######################################################################## 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/
