[CP2K-user] [CP2K:22135] Question about xTB/DFT-MD and QM/MM in CP2K

[Hasan Tunçer]

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.

Best regards,
Hasan

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/5e418c47-fa5c-41aa-8ee9-f09fd892dcc5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260324/e93cac85/attachment.htm>