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. Author manuscript; available in PMC: 2013 Jun 4.
Published in final edited form as: SIAM Rev Soc Ind Appl Math. 2011 Nov 7;53(4):683–720. doi: 10.1137/090774288

Fig. 3.1.

Fig. 3.1

Illustration depicting a typical setting of a hybrid solvation model. The solute and solvent molecules inside the spherical cavity are treated explicitly, while the solvent outside is treated as a homogeneous continuum medium. A buffer layer of thickness τ is used to eliminate the singularity in reaction fields and surface effects due to the jump in the dielectric constants. The space-filling truncated octahedron (TO) box is used to implement the periodic boundary condition treatment of nonelectrostatic interactions.