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

[Matt Watkins]

Applying a dipole correction self consistently in the calculation only makes sense with a vacuum present.

There are energy correction terms arising from dipoles that can be applied in many situations to account for periodic artifacts.

Matt

[Léon Luntadila Lufungula]

Hi Matt

Thanks for the answer, I also thought a surface dipole correction without vacuum did not make sense. 

So is it correct then to ignore enabling the surface dipole correction in a fully solvated system or is there some other way to correct for possible periodic artefacts?

Kind regards

Léon

[Matt Watkins]

Check literature. For decent sized system with polar solvent probably not significant.