[gmx-users] Ewald 3dc

David L. Bostick dbostick at physics.unc.edu
Fri Nov 4 20:57:44 CET 2005

As long as you extend your "non-periodic" dimension sufficiently, I believe
there should be no problem.


David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
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Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick

On Thu, 3 Nov 2005, Janne Hirvi wrote:

> Hello!
> I have one question about ewald 3dc option. Is it suitable for all 2D
> simulations even if a system wouldn't be precisely a slab model. With exact
> slab model I mean something more or less rectangular. For example if there is a
> liquid droplet on a surface, the shape of the system differ from the exact
> rectangle. I understood that 3dc option just includes surface dipole term,
> which has been derived using "rectangular" summation instead of spherical
> summation and this should lead to results more close to exact 2D simulations. I
> think that 2D and slab models can be understand as synonyms, but how is it
> here?
> Thanks for any comments!
> Janne
> ------------------------------------------------------------------------------
> Janne Hirvi, MSc(Physical Chemistry), Researcher
> University of Joensuu, Department of Chemistry, P.O.Box 111 80101 Joensuu, FI
> Tel: +358 13 2514544 & +358 50 3474223
> E-mail: Janne.Hirvi at joensuu.fi & hirvi at cc.joensuu.fi
> ------------------------------------------------------------------------------
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