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. Author manuscript; available in PMC: 2017 Nov 9.
Published in final edited form as: Phys Chem Chem Phys. 2016 Nov 9;18(44):30313–30322. doi: 10.1039/c6cp02595a

Figure 1.

Figure 1

This diagram summarizes the thermodynamic cycle for computing absolute deposition free energy at the accuracy of the polarizable AMOEBA force field, but with an efficiency approaching the fixed atomic partial charge OPLS-AA force field. The vertical sublimation/deposition phase transition steps each require ~200 nsec of sampling while the horizontal steps to change resolution converge in only 5 nsec. This equates to a factor of 40 reduction in the amount of condensed phase AMOEBA sampling required.