[gmx-users] another comment re: pdb2gmx

Luke Czapla czapla at rutchem.rutgers.edu
Thu Nov 28 20:57:03 CET 2002


  The problem is not that DADE is hardcoded into the pdb2gmx program,
rather, the pdb2gmx program has a bug that doesnt recognize one letter
residues.  I can change DADE to DA just fine and DGUA to DG just fine as
well.  It also doesn't recognize residue F (fluorine), which is evidence
for my hypothesis. I will try to fix the bug in pdb2gmx in the next few
days or maybe someone could note my observation to the author (since I am
not an active editor of the code in CVS and may not be entirely correct
in my assessment).


More information about the gromacs.org_gmx-users mailing list