icc.hpp File Reference

ICC is a method that allows to take into account the influence of arbitrarily shaped dielectric interfaces. More...

#include "config/config.hpp"
#include "ParticleRange.hpp"
#include "cell_system/CellStructure.hpp"
#include "system/Leaf.hpp"
#include <utils/Vector.hpp>
#include <vector>

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Classes
struct	icc_data
	ICC data structure. More...
struct	ICCStar

Detailed Description

ICC is a method that allows to take into account the influence of arbitrarily shaped dielectric interfaces.

The dielectric properties of a dielectric medium in the bulk of the simulation box are taken into account by reproducing the jump in the electric field at the interface with charge surface segments. The charge density of the surface segments have to be determined self-consistently using an iterative scheme. It can at present be used with P3M, ELCP3M and MMM1D. For details see: [43]

To set up ICC, first the dielectric boundary has to be modeled by ESPResSo particles n_0...n_0+n where n_0 and n have to be passed as a parameter to ICC.

For the determination of the induced charges, only the forces acting on the induced charges have to be determined. As P3M and the other Coulomb solvers calculate all mutual forces, the force calculation was modified to avoid the calculation of the short-range part of the source-source force calculation. For different particle data organisation schemes, this is performed differently.

Definition in file icc.hpp.