[gmx-users] Again: Non-integer charges in tpr-files
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).
Bye, Marc Saric
Max-Planck-Institut fuer molekulare Physiologie
Otto-Hahn-Str.11 44227 Dortmund phone:0231/133-2168
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