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. I see that you have fixed that issue in the source code, thanks! 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) 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] <javascript:>. > > To post to this group, send email to [email protected]<javascript:>. > > > 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.
