[gmx-users] Re: Genion and number of Ions (David van der Spoel)

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Fri Sep 27 09:49:20 CEST 2002

Marc Saric wrote:
> grompp reports a charge of +2 for Water+Ion as expected (Mg) but 
> something weird for the protein (-2.39e+1).

I also got warnings from grommp about non-zero charges also the
charges in the topology added to zero without rounding errors.
But the total charge of the system was always in the order
of ~1e+5.
But I don't think this would give any problems.

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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