-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1
Hello Eugene-- >>> I am trying to use the ensemble.py script to compute a DNA structure using >>> only NOE and dihedral restraints. I have set ensembleSize=3D1 and commented >>> out the dipolar and csa restraints. The calculation runs fine, but does not >>> do the final averaging step. Can anyone suggest what might be causing this >>> problem? >> >> You mean structure averaging in StructureLoop- right? Are there any >> warning or error messages? Which arguments are you passing to >> StructureLoop? >> > I simply tested the script using the sample emsemble.py calculation by > commenting out all the references to the dipolar restraints files and the > following proton setup for loops. In addition, I commented out all the > x-ray stuff. I did not modify the call to the StructureLoop at all. The > only warning message was > > WARNING: this script overwrites the store7, store8, and store9 arrays > > The calculation generated the specified numberOfStructures pdb files, and > tried to run the StructureLoop, but did not output the average structure. > > It appears I can work around the problem by simply commenting out the > potList.append(rdc) line. > So having an (almost?) empty rdc term caused the problem? I'm curious what went wrong, and am also curious why there was no error message in the log. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkwjpVAACgkQPK2zrJwS/lZWFQCfYDIlXPFzIUmRu9LKnt3tNaGH 22YAn0IwHOzfwHOe/i9Qfth2D+1krqN2 =QEsr -----END PGP SIGNATURE-----
