"New QM/MM implementation of the DFTB3 method in the gromacs package."

Tomás Kubar, Kai Welke, Gerrit Groenhof (2015)

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DOI: 10.1002/JCC.24029

access: closed

type: Journal Article

metadata version: 2020-04-01

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Tomás Kubar, Kai Welke, Gerrit Groenhof:
New QM/MM implementation of the DFTB3 method in the gromacs package. J. Comput. Chem. 36(26): 1978-1989 (2015)

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