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Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data

Robin Strickstrock, Marco Hülsmann, Dirk Reith, Karl N. Kirschner. Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data. Computer Physics Communications, 274:108285, 2022. [doi]

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Robin Strickstrock

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Marco Hülsmann

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Dirk Reith

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Karl N. Kirschner

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