[gmx-users] how to neutralise: Non-integer charges

[Daniel Larsson]

On May 15, 2008, at 8:47, namita at ncbs.res.in wrote:

> Dear users
>
> If you get a non-integer value for a charge, then how can you add  
> charegs
> to your system?
>
> Eg:
>
> NOTE:
> System has non-zero total charge: -9.999998e+00

It's most probably due to rounding errors. Try to add ions worth 10  
positive charges.

>
>
> This error is possibly due to the topology file but then how can it be
> recorrected?
>
> Thanks
> SIncerely
> Namitha
>
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---

Daniel Larsson
Molecular Biophysics group
Department of Cell and Molecular Biology
Uppsala University

+46-18-471 4006 (phone)
+46-18-511 755  (fax)
http://xray.bmc.uu.se/~larsson
larsson at xray.bmc.uu.se