[gmx-users] PME accuracy
vcb25 at cam.ac.uk
Fri May 9 12:47:00 CEST 2003
Berk Hess wrote:
> The 2 kJ/mol nm Bert gets are exactly on the same order of the error
> in the two ion system.
> It is important to know if the errors for a many charge system cancel
> out and as Bert has
> shown they seem to do.
My plot shows indeed deviations in the forces of about 2 kJ/mol.nm.
Since these deviations are oscillatory, they may well cancel out on
average. In my problem (two ions + solvent), this effect is important,
because I want the asymptotic force between the two ions to be correct!
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