Dear xplor-nih users,
thank you Charles for the advice, after debugging it turns out that
all atoms have unknown coordinates! Does this mean that I have some
sort of energy blow up?
best regards,
Jakob
Citat af Charles at Schwieters.org:
> -----BEGIN PGP SIGNED MESSAGE-----
> Hash: SHA1
>
>
> Hello Jakob--
>
>> for i in range(3):
>> protocol.genExtendedStructure("kffe_extended"+str(9099+i*100)+".pdb")
>> '''
>> output:
>> X-PLOR>end
>> genExt.py(16): for i in range(3):
>> genExt.py(17):
>> protocol.genExtendedStructure("kffe_extended"+str(9099+i*100)+".pdb")
>> %ATMCHK-ERR: Unknown coordinates
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> BOMLEV= 0 reached. Program execution will be terminated.
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Subroutine DIE called . Terminating
>> ------------
>>
>
> Please place these lines before line 16:
>
> for atom in AtomSel("not known"):
> print atom.string()
>
> This will tell you which atoms do not have coordinates defined, and
> should thus help in debugging the problem.
>
> best regards--
> Charles
> -----BEGIN PGP SIGNATURE-----
> Version: GnuPG v1.4.9 (GNU/Linux)
> Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/>
>
> iD8DBQFJEJHGPK2zrJwS/lYRAjJLAJ46Xx9ymtGwanq19wSBhEt8+ns9pwCfW9Rl
> qPKszg3o94loxa99vWDIM6c=
> =+n3s
> -----END PGP SIGNATURE-----
>
--
Jakob Toudahl Nielsen, post doc
Laboratory for Biomolecular NMR Spectroscopy
inSPIN, Center for Insoluble Protein Structures
Department of Chemistry, University of Aarhus
Langelandsgade 140, DK-8000 Aarhus C, Denmark
Phone: +458942 5528 or +452993 8502 (cell)
----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.
