[gmx-users] Non integral charges

[Erik Marklund]

It's pretty close to -1. The difference stems from floating point 
conversion errors. There's nothing to worry about.

Erik

Kavyashree M skrev 2011-01-17 13.02:
> 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?
> I also checked for any breakage in the chain and found no such
> ends.
>
> Kindly suggest
>
> With Regards
> MKS
>
>


-- 
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Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
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erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/