Performing solvation free energy calculations in LAMMPS using the decoupling approach

Vikram Khanna, Jacob I. Monroe, Michael F. Doherty, Baron Peters. Performing solvation free energy calculations in LAMMPS using the decoupling approach. Journal of Computer-Aided Molecular Design, 34(6):641-646, 2020. [doi]

Authors

Vikram Khanna

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Jacob I. Monroe

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Michael F. Doherty

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Baron Peters

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