2014/1/15 Jakub Krajniak <[email protected]>: > Hi, > > On Tuesday, 14 January 2014 18:47:54 UTC+1, Christoph Junghans wrote: >> >> (...) >> >> Everything seems to be right for the VOTCA point of view. >> >> Which version of VOTCA are you using? >> > > I am using the latest version from repository (1.3 I suppose). I solved the > issue by simply counting the molecules from 1 instead of 0. If I remember correctly this is also what the pdb standard says.
> I see that you have fixed that issue in the source code, thanks! I just added a check, but I still want to investigate the original problem. > I found also an error in the residue name, it has 3 characters (according to > http://deposit.rcsb.org/adit/docs/pdb_atom_format.html#ATOM) Can you open an issue on <https://code.google.com/p/votca/issues/list> and please also upload the pdb, so that I can look into the original issue, too. As always patches are welcome. Christoph > > Best, Jakub > >> In VOTCA < 1.3, we use libgmx to read pdbs, so the bug might be in >> libgmx. (My guess is that the resnr have to >0, in your pdb is starts >> with 0) >> In VOTCA >=1.3, we use just a pure c++ pdb reader to allow pdb support >> without libgmx, which just reads in the string from the pdb. >> >> Cheers, >> >> Christoph >> >> > >> > Thanks for any help or advice. >> > >> > Best, >> > Jakub Krajniak >> > >> > -- >> > You received this message because you are subscribed to the Google >> > Groups >> > "votca" group. >> > To unsubscribe from this group and stop receiving emails from it, send >> > an >> > email to [email protected]. >> > To post to this group, send email to [email protected]. >> > Visit this group at http://groups.google.com/group/votca. >> > For more options, visit https://groups.google.com/groups/opt_out. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
