[gmx-users] System has non-zero total charge

Shadi Fuladi sfulad2 at uic.edu
Tue May 21 19:56:10 CEST 2019


Running grompp I get the NOTE "System has non-zero total charge: 0.000180".

I have been running this electrolyte system which includes multiple
molecules before without a problem. There are ions in the system as well as
polar molecules (via atomic partial charges). The total charge of each
molecule is an integer. I am trying to change the number and ratio of
molecules now and I get this NOTE. And it only happens when number of ions
is more than number of polar molecules.

As before I am preparing the initial structure using insert-molecules or
PACKMOL. And topol.top file looks proper.
How can I address this NOTE? If I don't want to ignore it - since it wasn't
happening before for same molecules only different ratio.

I appreciate your help,

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