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

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Electrostatics in periodic boundary conditionshttp://www.icp.uni-stuttgart.deAlternatively from potentialU = 1 2• Poisson’s equation:N∑q i φ(r i )i=1N∑∇ 2 φ(r) = 4π δ(r j − r)q j ,j=1imposing periodic boundary conditions• intrinsic solution• difference to spherical sum known• intrinsic U is periodic in coordinates r iA. Arnold Long-range interactions 4/40
Electrostatics in ESPResSohttp://www.icp.uni-stuttgart.de• requires myconfig.h-switch ELECTROSTATICS• switching on:inter coulomb • methods and their parameters: next 2 hours• switching off:inter coulomb 0• getting l B , method and parameters:intercoulombreturns e. g.{ coulomb 1.0 p3m 7 .75 8 5 0 .1138 0.0}{ coulomb epsilon 80 .0 n_interpol 32768 mesh_off 0.5 0.5 0.5}A. Arnold Long-range interactions 5/40
Page 1 and 2: http://www.icp.uni-stuttgart.deLong
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 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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