Charlie, Most probably this indicates a problem with your PDB file, either a format or things like misplaced or absent residue name etc. If you can send me your files and exact command that you run, I can have a look into this.
In future, if you see a message like "report to developer" please send it to CCP4 group rather than BB, this will help to deal with it faster. Many thanks, Eugene On 30 May 2014, at 22:54, Carter, Charlie wrote: > This is a bizarre problem. I'm trying to superimpose multiple conformations > of the same protein using segments I expect not to change. LSQKAB bails with > this error each time: > > *** RWBROOK error: point code unit function > *** 1 -102 2 MMDB_F_Atom > *** file : 4ARC_rot.pdb > *** reason : internal error #2 -- report to developer > *** Execution stopped. > > It also appears very likely that the superposition is wrong. I expect an RMSD > for the superimposed atoms (main chain only) of less than 2 Å, yet the > program reports that the RMSD is 7 Å. > > Thanks to anyone for a diagnosis and prescription. > > Charlie -- Scanned by iCritical.
