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  • Andy Simmonett's avatar
    Updated tests, to compare to Gromacs · 1b31ef62
    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.
    1b31ef62
ReferenceKernels.h 56.6 KB