[gmx-users] pme & charged system

Erik Lindahl lindahl at sbc.su.se
Mon Sep 19 17:05:18 CEST 2005

Hi Kay,

There is an Ewald charge corretion term, which essentially  
corresponds to adjusting all your charges so the net total is 0.

Thus, it won't lead to any catastrophic infinite charge artefacts, so  
unless you believe the specific positions of counterions might be  
important I think you're safe.



On Sep 19, 2005, at 12:53 PM, Kay Gottschalk wrote:

> Hi there,
> we used PME for some simulations, and unfortunately forgot to add  
> counter-ions, so that the system is not electroneutral. How bad is  
> that? Normally I thought that a charged system in PME is really  
> bad, but I read differing opinions in the user list. Your input  
> would be highly appreciated.
> Thanks,
> Kay.
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