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Gromacs QM/MM

Example .mdp File

; CP2K QMMM parameters
qmmm-cp2k-active              = true
qmmm-cp2k-qmgroup             = QMatoms
qmmm-cp2k-qmmethod            = PBE
qmmm-cp2k-qmcharge            = 0
qmmm-cp2k-qmmultiplicity      = 1

; Other mdp parameters....