> Dear Users, > > I'm hoping for an answear on my problem with neutralizing my system adding > 3 Cl ions with genion. When > running grompp after genion with the new generated .gro file I get this error: > > Fatal error: Atom 33000 in multiple T-Coupling groups (15 and 1)
Read closely - "T-Coupling group", not "group". You choose the T-Coupling groups from among those in the .ndx file (or from the default groups in its absence, as you're doing here) and specify them in the .mdp file. Thus you should look there first of all. You need to use a disjoint set of T-Coupling groups, so this error is consistent with not having done that. If you were using .ndx file (which you aren't), it might be possible your .ndx file doesn't correspond to your post-genion structure and something weird happens. I'd expect GROMACS woud die with a more helpful error in such a case though. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php