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[WIP] Additional test cases #105

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@slochower
  • Make sure single window, single point K-Cl energies agree for AMBER and OpenMM.
  • Make sure single window, single point energies agree for CB6-BUT with AMBER and OpenMM.

These should agree within ~0.1 kcal/mol.

  • Make sure full APR calculation K-Cl agree for AMBER and OpenMM.
  • Make sure full APR calculation CB6-BUT agree with AMBER and OpenMM.

Based on preliminary results, I'm putting a soft target of ~0.5 kcal/mol for these.

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