[gmx-users] PME, netcharge, implementation, counterions

Alan Wilter Sousa da Silva alan at lac.inpe.br
Fri May 14 13:21:24 CEST 2004

David van der Spoel wrote:
> It is quite obvious because one usually only has a few ions. Then it
> takes long before they sample the entire volume of the box. You could
> say that the ions have reached equilbrium when the ion density in the
> whole box is uniform when averaged over the simulation (or in fact the
> density of all molecules in the box).

And as far as you concern dear Dr. van der Spoel, how long it could be 
for a common system of protein in water with a couple of ions (~50000 
atoms)?  Less than 100 ps?


Alan Wilter

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