[gmx-users] Ewald 3dc

Janne Hirvi janne.hirvi at joensuu.fi
Thu Nov 3 21:31:01 CET 2005


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

Thanks for any comments! 


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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