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

[Alex]

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