[gmx-users] grompp bug (system charge)

[David]

On Sun, 2003-04-27 at 12:26, Christoph Freudenberger wrote:
> hi there,
> 
> There seems to be a bug in the way grompp calculates the total
> charge of the system.
> For my box (9 kations/9 anions/some 10000 solvents) grompp prints
> out a warning:
> WARNING 4 [file "topol.top", line 22]:
>    System has non-zero total charge: 7.999992e+00
> 
> I dublechecked the charges in the resulting tpr using the following
> command-pipe:
>  > gmxdump -s test.tpr |grep "atom\["|awk -F, '{print $5}'|awk -F= '{sum+=$2}END{print sum}'
> 
> and get:
> -2.55351e-15
> which is neutral to me.
can you include the topology?

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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