[gmx-users] non-neutral system

Faezeh Pousaneh fpoosaneh at gmail.com
Mon Nov 6 11:51:04 CET 2017


I  have a system containing similar charged atoms. So the total charge is
not zero.

Simulation results with cut-off coulomb seems reasonable,  but using PME
they are wrong (total columb potential is negative value which must be
positive). Any idea why?

If I use counter-ions to neutralize the system, I am afraid the properties
I am looking for (viscosity) will be influenced.

Best regards

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