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

Marc Saric marc.saric at mpi-dortmund.mpg.de
Thu Oct 3 19:13:52 CEST 2002

Erik Lindahl wrote:

> 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!

But on the other hand: Isn't -2.399999e+01 integer enough? I'm a bit 
confused here about the limits one should accept for "wrong" charges, 
because I got those warnings after my first mail (maybe due to a wrong 
value I posted there (-3.2 instead of -32 (or 31.99999e+1))).

I could send you my stuff if you still think this is an error (and not 
just a bunch of protonated sidechains with a roundoff).

Thanks again!

Bye,  Marc Saric

Max-Planck-Institut fuer molekulare Physiologie
Otto-Hahn-Str.11  44227 Dortmund  phone:0231/133-2168

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