CP2K Open Source Molecular Dynamics

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====== Gromacs QM/MM ======

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  * [[ https://manual.gromacs.org/current/install-guide/index.html#building-with-cp2k-qm-mm-support | Installation guide]]
  * [[https://manual.gromacs.org/current/reference-manual/special/qmmm.html | Manual]]
  * [[https://github.com/bioexcel/gromacs-2022-cp2k-tutorial | Tutorial]]
  * [[https://docs.bioexcel.eu/2021-04-22-qmmm-gromacs-cp2k/| Workshop]] with [[https://www.youtube.com/playlist?list=PLzLqYW5ci-2dvlvgySfQDu-TKkr3fHSIA | recordings]]
  *  [[https://bioexcel.eu/software/cp2k/ | BioExcel Project]]

===== Example .mdp File =====

<code>
; 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....
</code>