2016-12-16 5:33 GMT-07:00 mhuelsmann via votca <votca@googlegroups.com>: > Hey! > > I'm using Votca for the first time and I'm just trying out the csg-tutorials > which already worked fine for water. > > However, in the case of hexane, when I try to execute an inverse Boltzmann > iteration and a tabulated CG potential > is used, I get a problem with the Gromacs mdrun -tableb option: > > # ERROR: > # > # critical: 'gmx mdrun -s topol.tpr -c confout.gro -o traj.trr -x traj.xtc > -tableb table_a1.xvg table_b1.xvg' failed > > When I had a look into the log file, I got the following error message: > > Error in user input: > Invalid command-line options > In command-line option -tableb > Too many values > > Maybe I'm using the wrong Gromacs version (I'm using 5.1.1)? I think you go hit by a bug in gromacs-5.1.1, see: <https://groups.google.com/d/msg/votca/fGgjXpJQqmI/npxPH-2aPQAJ>
> > Could anyone help me with this problem? Just upgrade gromacs to 5.1.3 or even to 2016. Christoph > > Thanks a lot! > Marco > > -- > 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
