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

[Mehmet Suezen]

Hi,

There are some papers about modification of Ewald sums on 2-D systems.
Like
* 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
335

In vacuua simulations (non-pbc) computational load is so intense due to
direct 
calculation of electrostatic forces. I don`t know whether there is a
solution for this
load?

Mehmet


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
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.