[gmx-users] Non integral charges

[Justin A. Lemkul]

Kavyashree M wrote:
> Dear gromacs users,
> 
> 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?

Please see FAQ #30.

http://www.gromacs.org/Documentation/FAQs

-Justin

> I also checked for any breakage in the chain and found no such
> ends.
> 
> Kindly suggest
> 
> With Regards
> MKS
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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