[gmx-users] An extra charge

[Mark Abraham]

Hi,

Look at your topology and consider where the charges go wrong. Probably
your termini selections are inappropriate.

Mark

On Sat, Jun 11, 2016 at 7:11 PM Alexander Alexander <
alexanderwien2k at gmail.com> wrote:

> Dear gromacs user,
>
> I am expecting to get a uncharged GRO file of the Glutamic acid by invoking
> below command, and selecting the protonated version of it, but I do not
> know why I get unexpected total charge of "-0.110 e" at the end when I use
> the OPLS-AA force field while the other FF's result to the expected
> uncharged one?
>
> ~> gmx pdb2gmx -f glu.pdb -o glu.gro -water tip3p -ignh -ter -glu
>
> OPLS-AA
>
> Protonated (charge 0) (GLUH)
>
> Total charge -0.110 e
>
> Any comment, please?
>
> Regards,
> Alex
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