[gmx-users] About EWD3DC

Janne Hirvi janne.hirvi at joensuu.fi
Wed Sep 21 11:23:49 CEST 2005


I have read couple of articles and mailing list comments of David Bostick about
the slab geometry correction in Ewald sum or actually in my case in PME. But I
am still wondering if needed empty space in z-dimension perpendicular to the
slab plane is really comparable to x- and y-dimensions (z = 3*(x or y)) and not
directly to real z-dimension of the slab. I mean that if I need large
(x,y-dimensions = 16nm) and thin (z-dimension = 2nm) film for simulations of
liquid droplets on it, do I have to use huge box (48nm) or is quite ok to use
box, which is somewhat elongated (droplet + surface + free space).

Thanks for any help and comments! 


Janne Hirvi, MSc(Physical Chemistry), Researcher
University of Joensuu, Department of Chemistry, P.O.Box 111 80101 Joensuu, FI
Tel: +358 13 2513326 & +358 50 3474223
E-mail: Janne.Hirvi at joensuu.fi & hirvi at cc.joensuu.fi

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