Hello Dirk, Upon reviewing this thread I saw your comment:
> On 11 Sep 2020, at 08:41, Dirk Kostrewa <dirk.kostr...@lrz.uni-muenchen.de> > wrote: > > I'm still convinced since the beginning of Coot, that an implementation of > hydrogen-bond potentials in the RSR would give a huge improvement and > probably renders the use of secondary structure restraints unnecessary. Yes you can do this! If using CCP4 then you can generate h-bond restraints with prosmart (externally) and then read them into Coot. If wanting to use the command line then the simplest command would be: "prosmart -p1 [model filename] -h". The -h flag tells prosmart to generate backbone hydrogen bond restraints. There are lots of other keywords, e.g. to control sigmas etc. see prosmart --help for the full list. There are also interfaces to prosmart in the various CCP4 GUIs. To get the correct menu in Coot, go to: Calculate -> Modules -> Restraints. This will cause a new "Restraints" menu to appear at the top. Then select "Read Refmac Extra Restraints..." and select the restraints file output by prosmart. Coot will display these restraints (although you can undisplay them), and Coot will use them in RSR. Best regards, Rob ######################################################################## 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/
