[gmx-users] non-neutral system

João Henriques joao.m.a.henriques at gmail.com
Mon Nov 6 11:57:46 CET 2017


You shouldn't use PME without neutralizing the system's charge. ​It's a
limitation of the Ewald summation. Take a look at the literature for
further details.

I don't know much about viscosity, so I'll leave that for someone else.


On Mon, Nov 6, 2017 at 11:50 AM, Faezeh Pousaneh <fpoosaneh at gmail.com>

> Hi,
> 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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