[gmx-users] Again: Non-integer charges in tpr-files

[Erik Lindahl]

> I always get a warning about non-zero charges from grompp (which is ok 
> in general, as one can add counter-ions). The problem is: The charge is 
> non-integer (WARNING 1 [file "protein.top", line 41]:
>   System has non-zero total charge: -2.399999e+01) which cannot be a 
> rounding-error.

Hi Marc,

Yeah, -24 doesn't sound like a rounding error. If you can, pack all your 
files in a tarball and send them to me so I can have a look!

Cheers,

Erik