Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo

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Arbitrary dielectric contrastshttp://www.icp.uni-stuttgart.de• MMM2D/ELC only handle planar parallel dielectric interfaces• what about a nanopore? vesicle?• cannot be handled by image chargesA. Arnold Long-range interactions 38/40
ICC ∗ algorithmhttp://www.icp.uni-stuttgart.de• Maxwell equation in dielectric medium• boundary condition at interfaceε in E in · n = ε out E out · n• can be fulfilled by interface charge densityσ = 12π ε ε in − ε outout Eε in + ε out• solve for σ iteratively, E from standard Coulomb solverA. Arnold Long-range interactions 39/40
Page 1 and 2: http://www.icp.uni-stuttgart.deLong
Page 4 and 5: Electrostatics in periodic boundary
Page 6 and 7: Assigning chargeshttp://www.icp.uni
Page 8 and 9: Ewald: splitting the potentialhttp:
Page 10: The dipole termhttp://www.icp.uni-s
Page 13 and 14: Steps of P 3 Mhttp://www.icp.uni-st
Page 15 and 16: Optimal influence functionhttp://ww
Page 17 and 18: How to: error estimateshttp://www.i
Page 19 and 20: Partially periodic systemshttp://ww
Page 21 and 22: Taking the limit: MMM2D far formula
Page 23 and 24: MMM2D procedurehttp://www.icp.uni-s
Page 25 and 26: MMM2D and MMM1D in ESPResSo (AA)htt
Page 27 and 28: Electrostatic layer correction (ELC
Page 29 and 30: Maxwell Equation Molecular Dynamics
Page 31 and 32: Maxwell equationshttp://www.icp.uni
Page 33 and 34: Discretizationhttp://www.icp.uni-st
Page 35 and 36: Self energy correctionhttp://www.ic
Page 37: MEMD in ESPResSo (F. Fahrenberger)h

Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo

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