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Force calculation for Ewald summation scheme #284

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mlund opened this issue Jun 9, 2020 · 0 comments
Open
1 of 5 tasks

Force calculation for Ewald summation scheme #284

mlund opened this issue Jun 9, 2020 · 0 comments
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@bjornstenqvist
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enhancement 💪
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future revision

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mlund commented Jun 9, 2020 •
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Implement reciprocal force function in Energy::Ewald for use with Langevin dynamics simulations (#282). It should override the virtual function void force(std::vector<Point>&) from the base class. Appendix C of Allen and Tildesley (2nd ed) describes this.

  • Ion-Ion
  • Ion-dipole
  • Dipole-dipole
  • Working for IPBC
  • Unittest

Ping @SHervoe-Hansen
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