[sr #2998] PDB reading bug in relax -- January 31, 2013 - 15:12

Follow-up Comment #5, sr #2998 (project relax):

Hi Edward,

Thank you very much for your answers. I have add H atoms to 1RTE.pdb by
program reduce, and get 1RTE_H.pdb, after that, I delete all the "CONECT
records" in 1RTE_H.pdb, and get 1RTE_H_trunc.pdb. And run
dauvergne_protocol.py again, this time, the RelaxError: The keyword argument
'sampleconditions' is unknown.

Attached please find the file 1RTE_H.pdb,
1RTE_H_trunc.pdb,dauvergne_protocol.py, log0131. Thank you.

Regards,

Mengjun 

(file #17073, file #17074, file #17075, file #17076)
    _______________________________________________________

Additional Item Attachment:

File name: 1RTE_H.pdb                     Size:203 KB
File name: 1RTE_H_trunc.pdb               Size:175 KB
File name: dauvergne_protocol.py          Size:11 KB
File name: log0131                        Size:31 KB


    _______________________________________________________

Reply to this item at:

  <http://gna.org/support/?2998>

_______________________________________________
  Message sent via/by Gna!
  http://gna.org/