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Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS

Marina Macchiagodena, Maurice Karrenbrock, Marco Pagliai, Piero Procacci. Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS. Journal of Chemical Information and Computer Sciences, 61(11):5320-5326, 2021. [doi]

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