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

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P 3 M in ESPResSo (H. Limbach, AA)http://www.icp.uni-stuttgart.de• tune P 3 M for rms force error τinter coulomb p3m tune accuracy \[ r_cut ] [ mesh ] [ cao ] [ alpha ]inter coulomb [ epsilon ɛ ∞] [ mesh_off o x o y o z ]• ɛ ∞ is dielectric constant at infinity (defaults to “metallic”)• o x , o y , o z shifts the mesh origin (defaults to (0, 0, 0))• tunable parameters are (can be fixed)α Ewald splitting parameter (don’t fix!)r max real space cutoff (0 to retune)n M = L/h mesh size (0 to retune)p charge assignment spline order p (0 to retune)• manually set parameters (dangerous!)inter coulomb p3m A. Arnold Long-range interactions 18/40
Partially periodic systemshttp://www.icp.uni-stuttgart.de• partially p. b. c. for slablike systems (surfaces, thin films)• ... or for cylindrical systems (rods, nanopores)• dielectric contrasts at interfaces• P 3 M cannot be employed straightforwardlyA. Arnold Long-range interactions 19/40
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: How to: error estimateshttp://www.i
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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