[gmx-users] Re: Non integral charges

Vitaly Chaban vvchaban at gmail.com
Mon Jan 17 15:25:53 CET 2011

> while using grompp I got a message :
> " System has non-zero total charge: -9.999998e-01"
> This is non integral charges. What should I add using genion?
> +1 charge? Why am I getting such non integral charges?
> I also checked for any breakage in the chain and found no such
> ends.
> Kindly suggest
> With Regards

Dear MKS:

You should check the topology file(s) personally since it(they)
presumably not healthy.

Dr. Vitaly V. Chaban, Ph.D.
Department of Chemistry
University of Rochester
Rochester, New York 14627-0216
The United States of America

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