[gmx-users] about total charge

Tsjerk Wassenaar tsjerkw at gmail.com
Mon Apr 23 11:27:41 CEST 2007

Hi Riu Li,

Now, add 0.28 Na+ ion to your system.

Check your topology, it doesn't add up somewhere. The sum of the
partial charges should be integer (taken into account a rounding



On 4/23/07, Rui Li <moonfine at mail.sdu.edu.cn> wrote:
> Dear all,
> When I use grompp,it warns:
>   System has non-zero total charge: 1.172000e+01
> So I add 12 Cl- in my system.
> Then I use grompp again,it warns:
>   System has non-zero total charge: -2.799983e-01
> How can I make the total charge zero?
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
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