Coot's ssm superposition does give the C-alpha rmsd, though, most easily seen if you run it from a terminal window? I guess it can't be miles different from a least-squares fit ;-?
Best wishes, Jon Cooper. jon.b.coo...@protonmail.com Sent from Proton Mail mobile -------- Original Message -------- On 9 Mar 2023, 13:55, Paul Emsley wrote: > On 06/03/2023 07:35, Armando Albert wrote: > I want to align several > structures we obtained from a fragment screening campaign and cluster them > according to RMSD. > To what end, may I ask? I would use LSQKAB, parse the > log files for the RMSD and create an input file for R. (One cannot just do > this in Coot, because, for LSQ fitting, Coot only returns the transformation > matrix, not any fitting statistics - in retrospect this is obviously an > oversight.) 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 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/
