[gmx-users] Non-periodicity in only one direction
suzen at theochem.tu-muenchen.de
Tue Jan 8 17:47:31 CET 2002
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
David van der Spoel wrote:
> Check the literature first, I am not sure that the Ewald sum applies to
> two dimensional systems without modification. You may have to modify some
> equations. Otherwise all code is in pme.c (except for the fourier
> transforms). It would be quite interesting to simulate interfaces with two
> dimensional periodicity as well.
> 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
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