Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo
Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo
Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo
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P 3 M in <strong>ESPResSo</strong> (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 <strong>Long</strong>-<strong>range</strong> <strong>interactions</strong> 18/40
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