Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations - researchr publication authors

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H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III, Bernard R. Brooks. Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations. Journal of Computational Chemistry, 28(9):1485-1502, 2007. [doi]

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