[CP2K-user] [CP2K:22103] QM/MM Interaction When Using MLCG Force Field via PLUMED

[Somayeh Ahmadkhani]

Dear CP2K users and developers,

I am using PLUMED to connect a machine learning force field (MLCG) trained 
on an ab initio dataset.

I would like to clarify the following point: In a QM/MM calculation in 
CP2K, if I apply this MLCG force field (via PLUMED) to the MM region, what 
happens to the QM region and the QM/MM interaction term?

Specifically, I have a coarse-grained (CG) force field for the MM region 
that is applied through PLUMED. Since this ML-based force field does not 
include explicit charge information, I am wondering:

   - 
   
   Does it have any effect on the QM region itself?
   - 
   
   How is the QM/MM interaction energy affected?
   - 
   
   Are the Hellmann–Feynman forces still governing the QM region, or does 
   the MLCG force field influence those calculations?
   - 
   
   How is the interaction term treated when the MM region is described by a 
   CG machine-learning potential?
   
I would appreciate any clarification on how CP2K handles the interaction 
term in this setup.

Best regards,
Somayeh Ahmadkhani

-- 
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/69a5e7db-5415-4540-9185-c0da59ac60d1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260216/41455147/attachment.htm>