Hi Jorge, it'd take about 1 hour of my time to put together a cctbx-based script to do that, or about 2 hours to make an end-user program in Phenix that'll be available in tomorrow's build. But I'm not sure how of general interest this might be to warrant investing time into this. So here is an alternative... If you are familiar with Python coding and cctbx, and are motivated enough to have such a program, I can help navigate you where to look in the cctbx codebase for relevant examples so you can use them to make that program! We can continue discussing this off-list if interested! Cheers, Pavel
On Tue, Feb 6, 2024 at 6:22 AM Jorge Iulek <jiu...@gmail.com> wrote: > Dear all, > > > As I cannot find by myself, maybe someone can indicate here. > I would like a program, command line - not gui, that I would > simply > indicate residues and the desired rotamer, and so it will change the > coordinate file to complete/change side chains accordingly, say, somehow > like I say for Glu251 make it rotamer tp10, and so on. > Less desirable would be to indicate a reference structure for the > specific rotamer. But I would really prefer that I indicate the specific > residue and the rotamer I want. > Is there such a program or any ideas for a combination of programs? > Thanks, > > Jorge > > ######################################################################## > > 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/ > ######################################################################## 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/
