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[WIP] Additional test cases #105

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slochower opened this issue May 11, 2019 · 0 comments

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slochower commented May 11, 2019 •

edited by jeff231li

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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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Update tutorials #131

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[TODO] Evaluate center of mass restraints #97

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