[gmx-users] Fwd: (-13.000000 Total charge should normally be an integer), Facing problem while running gromacs

[Bratin Kumar Das]

It is telling that system have -13 charge...Which need to be neutralise by
gmx genion command

On Mon 24 Jun, 2019, 11:09 AM Alex, <nedomacho at gmail.com> wrote:

> It is not an error message, but a note. If grompp quits with an error,
> please read it carefully.
>
> Alex
>
> On 6/23/2019 11:27 PM, kalpana wrote:
> > Kindly help to understand this error message becz with previous
> > installation with same setting files, there was no error. The error
> message
> > is as follows:
> >
> >                gmx grompp -f  ions.mdp -c model1_solv.gro -p topol.top -o
> > ions.tpr
> >
> >                Setting the LD random seed to 31221519
> >                Generated 330891 of the 330891 non-bonded parameter
> > combinations
> >                Generating 1-4 interactions: fudge = 0.5
> >                Generated 330891 of the 330891 1-4 parameter combinations
> >                Excluding 3 bonded neighbours molecule type
> 'Protein_chain_A'
> >                Excluding 2 bonded neighbours molecule type 'SOL'
> >
> >                NOTE 1 [file topol.top, line 60959]:
> >                System has non-zero total charge: -13.000000
> >                Total charge should normally be an integer. See
> >
> http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
> >                for discussion on how close it should be to an integer.
> >
> > Best regards
> > Kalpana
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