Hey Joao,
are you sure? I think PME will introduce a neutralizing background charge?
All the best
Johannes
On 06.11.2017 11:57, João Henriques wrote:
Hi,
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.
Cheers,
J
On Mon, Nov 6, 2017 at 11:50 AM, Faezeh Pousaneh <fpoosa...@gmail.com>
wrote:
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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