Sorry I habe to extend this:
Can you please explain me or provide am reference explain why I am not able to use a SPME/PME/PPPM/EwaldSum method for any kind of partial charges living in an environment with periodic boundary conditions ? When I understood the idea of the reaction field correctly, I treat the electrostatic forces with a cutoff and relative dielectric permittivity
... and assuming a homongenous medium beyond the boundaries.
With the mentionend Ewald methods I should be able to reproduce exactly the same circumstances like in a reaction-field setup. So at the moment I can imagine just one critical point, when using SPME/PME/PPPM or an Ewald sum is the big set of parameters that have to adapted in
Flo -- Florian Dommert Dipl.-Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart Tel: +49 - 711 / 6856-3613 Fax: +49 - 711 / 6856-3658 EMail: domm...@icp.uni-stuttgart.de Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert !! PGP-ENCODED emails preferred !!
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