[MMTK] PDBOutputFile creates files unreadeable for PDBConfiguration

jak at biogeo.uw.edu.pl jak at biogeo.uw.edu.pl
Tue May 30 21:55:41 CEST 2006


  Hi,

Seems that the reason is that HETATM lines for carbon atoms get
substituted with ATOM, which upon reading gives IOError: Atom C of PDB
residue DC not found... The workaround is to use babel and convert pdb to
xyz and back to pdb, but I think it would be nice to have it fixed.

Example files are in appendix.

  Thanks,

 Jaroslaw Kalinowski
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