Question about xTB/DFT-MD and QM/MM in CP2K

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Hasan Tunçer

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Mar 24, 2026, 5:20:59 PM (21 hours ago) Mar 24

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Hello,

I wanted to ask whether an xTB/DFT-MD setup of is possible in CP2K. My idea is to treat my complex and nearby explicit waters with DFT, while describing the outer solvent region with xTB.

Related to this, would it be possible to perform a QM/MM simulation where the MM region is described by xTB? I am suspicious if the software is not okay with this approach.

If this is not a recommended approach, I would also appreciate guidance on the best practical way in CP2K.