[gmx-users] Non-periodicity in only one direction

David van der Spoel spoel at xray.bmc.uu.se
Tue Jan 8 19:56:32 CET 2002

On Tue, 8 Jan 2002, Mehmet Suezen wrote:

>There are some papers about modification of Ewald sums on 2-D systems.
>* de Leeuw and Perram J 1979 Mol.Phys. 37 1313(purely  2-D case)
>* and Psuedo 2-D geometry : Parry D.E  1975 Surf.Sci. 49 433
>                            Heyes D M  1994 Phys.Rev. B 49 755
>* Multipole Expansion: Greengard L. and Rokhlin V 1987 J.Comp.Phys. 73
>In vacuua simulations (non-pbc) computational load is so intense due to
>calculation of electrostatic forces. I don`t know whether there is a
>solution for this
Use a cut-off.

I'm sorry to say I don't have time to work on the 2D Ewald, but please go
ahead. I (or Erik) can probably answer some questions...

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list