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

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Assigning chargeshttp://www.icp.uni-stuttgart.de• assigning charges to particlespart 0 pos 0 0 0 q 1part 1 pos 0.5 0 0 q -1.5• adding a charged plateconstraint plate height sigma • plate parallel to xy-plane at z = h, charge density σ• requires 2D periodicity• adding a charged rodconstraint rod center lambda • rod parallel to z-axis at (x, y) = (c x , c y ), line charge density λ• requires 1D periodicityA. Arnold Long-range interactions 6/40
The Ewald methodhttp://www.icp.uni-stuttgart.deP. P. Ewald, 1888 — 1985Coulomb potential has 2 problems1. singular at each particle position2. very slowly decayingIdea: separate the two problems!• one smooth potential — Fourier space• one short-ranged potential — real spaceA. Arnold Long-range interactions 7/40
Page 1 and 2: http://www.icp.uni-stuttgart.deLong
Page 4 and 5: Electrostatics in periodic boundary
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 and 38: MEMD in ESPResSo (F. Fahrenberger)h
Page 39 and 40: ICC ∗ algorithmhttp://www.icp.uni

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

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