[gmx-users] [Fwd: problem after genion]

Velia Minicozzi velia.minicozzi at roma2.infn.it
Fri Jun 19 11:27:27 CEST 2009


I understood the problem! I included ions.it twice.



-------- Messaggio Originale  --------
Oggetto: problem after genion
Data: Fri, 19 Jun 2009 11:21:05 +0200 (CEST)
Da: Velia Minicozzi <velia.minicozzi at roma2.infn.it>
A: gmx-users at gromacs.org

Dear users,

I used genion to neutrilize my system with two Na+ ions.

Now with my new .gro and .top file and with a minimization (mdp) input
file I try to make a .tpr file with grompp in order to minimize my
When I run grompp I get an error

>Program grompp, VERSION 3.3.3
>Source code file: toppush.c, line: 967
>Fatal error:
>moleculetype CU2+ is redefined

but I have any CU2+ atom! I have a Zn2+, so I really don't understand what
it does mean.

Thanks in advance,


Velia Minicozzi
Department of Physics
University of Rome "Tor Vergata"
Via della Ricerca Scientifica, 1
00133 Rome - Italy
tel. +39 06 72594554
fax. +39 06 2023507


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