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    • Andy Simmonett's avatar
      Implemented real space CPU LJPME terms. · 40a7363d
      Andy Simmonett authored 
      o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.
      40a7363d
    • Andy Simmonett's avatar
      Updated tests, to compare to Gromacs · 42e695c7
      Andy Simmonett authored 
      o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.
      42e695c7