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Hi Bryn-- > > I am using the python interface for xplor and have managed to get hydrogen > bond errors when I try to analyse the Hbond term: > > %HBONDS2-ERR: no hydrogen-bond parameters for donor type=NH1 > acceptor-type=O > %HBONDS2-ERR: no hydrogen-bond parameters for donor type=NH1 > acceptor-type=O > %HBONDS2-ERR: no hydrogen-bond parameters for donor type=NH1 > acceptor-type=O > %HBONDS2-ERR: missing hydrogen bond parameters > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > BOMLEV= 0 reached. Program execution will be terminated. > The explicit hydrogen bond term is not used in our standard protocols, and the parameters (DONOr and ACCEptor) are not defined in the standard protein topology file. If you really want to use this term, you'll need a different topology setup, examples of which can be found in the toppar subdirectory. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.5 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFFK6U9PK2zrJwS/lYRAufGAJ9H3Fvi7w7hozogEUh3FRXi/3mviQCdFlRd rq3ikZ4GebF5NPtSuBt47hg= =Zrf+ -----END PGP SIGNATURE-----
