[CP2K-user] [CP2K:20106] Dipole correction for solvated slab

[Léon Luntadila Lufungula]

Dear all,

I'm looking for an answer to a simple (and probably stupid) question. 

I know that you need to set  up a dipole correction when modeling a slab in 
vacuum with 3D periodic boundary conditions, but I was wondering if this is 
also necessary when the vacuum is filled with solvent molecules? From what 
I understand, the dipole correction is performed in the vacuum region and 
results in a flat profile of the electrostatic potential plot inside the 
vacuum region (apart from the region where the correction is applied) as 
you would expect for such a plot in the vacuum region. So a dipole 
correction seems incorrect adn ill-defined in a system without vacuum, 
however, I have heard from several people that they do apply a dipole 
correction even in a solvated system... Perhaps they used a different type 
of solvated system where there is still a vacuum region present (i.e., a 
vacuum-solvent-slab-solvent-vacuum box)?

Kind regards,
Léon

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