Hi Andy, I think you are using eginput/dock_dipolar_chemshift/dock_tor_rigid.py. There's a newer version of the protocol in the same directory, called dock.py. Please try that one.
Best, Guillermo ________________________________ From: Andrew Hinck <[email protected]> Sent: Sunday, May 10, 2020 12:45 PM To: List XPLOR-NIH <[email protected]> Subject: parameter error Greetings, I am trying to do some RDC/Ambig Dist. Restr. docking using the dock_tor_rigid.py script from xplor-nih-2.53/eginput/dock_dipolar_chemshift. I think its likely something silly I am doing, but after setting everything up, I am getting bond parameter errors of the type below ... notably, these are only for the ring protons on Phe, Tyr, and some of the sidechain protons of Arg. I am using the default parameters specified in the script: command("param @TOPPAR:parallhdg_new.pro @TOPPAR:par_axis_3.pro end") Again, I think its likely something silly ... the%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %CODBON-ERR: missing bond parameters %%%%%%%%%%%%%%%%%%%%%%%%%% bond energy constant missing. target bond length missing. ATOM1: SEGId="tbr2", RESId="126 ", NAME="CD2 ", CHEMical="CA " ATOM2: SEGId="tbr2", RESId="126 ", NAME="HD2 ", CHEMical="HAR " %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Many thanks, Andy ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1 ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
