[gmx-users] Charge on the protein

Mark Abraham mark.j.abraham at gmail.com
Fri Jan 25 10:48:55 CET 2013

You're modelling a real physical system. You've chosen some ionization
states, perhaps implicitly. Do those make sense for what you are modelling?
Does a charged system make sense for what you are modelling?


On Fri, Jan 25, 2013 at 10:07 AM, <raghuvir at bcpindia.org> wrote:

> Hello
> while executing grompp following message is seen although the .tpr file is
> generated
> System has non-zero total charge: -3.000000
>   Total charge should normally be an integer
> I have used AMBER99SB as the force field to prep the topology to run
> implicit solvent simulation.
> How relevant is this.  Or do I change the force field
> Regards
> Raghuvir
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