[gmx-users] The Cut-off for coulombtype heat up the water system?
dommert at icp.uni-stuttgart.de
Fri Jun 19 21:40:09 CEST 2009
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
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