[gmx-users] grompp bug (system charge)

Berk Hess gmx3 at hotmail.com
Mon Apr 28 10:00:01 CEST 2003

>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

There is a bug in grompp in the charge count, it will not count a second
line for a moleculetype, for instance:

[ molecules ]
Na 3
Na 2

grompp will not count the charges for the last two Na's.
This total charge count is only used for printing the warning and nothing
else, so you can ignore it.
This bug has been fixed for the next release.


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