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ahy3nz / coMMParE

Comparing Molecular Mechanics Potential Energies
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Keep long range treatments as consistent as possible #7

Open ahy3nz opened 5 years ago

ahy3nz commented 5 years ago

If simulation run parameters are needed, we need long range treatments across engines as consistent as possible. That could be in places like the run scripts, build-run-measure routines, or the xml that creates the parmed/openmm objects