[gmx-users] The total charge is not integer : -0.00465

[Justin Lemkul]

On 12/3/19 3:59 PM, SAKO MIRZAIE wrote:
> Hi All,
> I did some MD  studies on a protein: polymer system. After running grompp,
> it said, "the total charge is not an integer". the total charge is -0.00465.
> Can I continue the MD by adding -maxwarn flag? or it will be a problem and
> I will get unrealistic results?

In general, it is never a good idea to use -maxwarn.

The magnitude of that total charge is suspiciously high and you should 
check your topology for proper charge assignment.

-Justin

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Justin A. Lemkul, Ph.D.
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