Hi, Charles, I am talking about the sample script in the dir eginput/gb1_rdc/refine.py and all rdc.tbls are those used for test and I have not run my own data yet.
Thanks for your attention! Best Regards, Hongyan Quoting Charles at Schwieters.org: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hello Hongyan-- > > > I am trying to test the script eginput/gb1_rdc/refine.py. It seems if the > PSF > > was generated with seq file, however, when I used model.pdb to generate > psf > > file, error appears as follow: > > -atom selection must contain at least one atom. > > B-atom selection must contain at least one atom. > > RDCPot::addRestraints: error adding restraint: () () 11.6641 0.2 0.2 ! > > what does your rdc assignment table look like? This message indicates > that there is one or more bad entries which you might identify by the > rdc values (11.6641). > > best regards-- > Charles > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.6 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> > > iD8DBQFF8XMVPK2zrJwS/lYRAvfXAJ0dOCZnbOnAFkYalp6e2P/pGTwZ6QCbBp7j > 41AP8H1FlVgfe6cKmQUOXLg= > =BB3U > -----END PGP SIGNATURE----- > Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong
