Can anyone tell me how I can find out how much Na and CL ions are needed to neutralize the system in Gromacs?

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Matthias Ernst

If there are not already some ions in the system, just use genion -neutral option or , alternatively (might be there was some issue with this some time ago) genion -conc 0.0000.

See http://manual.gromacs.org/programs/gmx-genion.html for details.

Justin Lemkul

grompp prints out the net charge when preparing the .tpr that is input for genion.