tools:gromacs
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Gromacs QM/MM
Example .mdp File
; CP2K QMMM parameters qmmm-active = true qmmm-qmgroup = QMatoms qmmm-qmmethod = PBE qmmm-qmcharge = 0 qmmm-qmmultiplicity = 1 ; Other mdp parameters....
tools/gromacs.1634028020.txt.gz · Last modified: 2021/10/12 08:40 by oschuett