[CP2K-user] [CP2K:21414] AdBF-QM/MM setup – how to restrict adaptive region to water only?

[Daniel Marke]

Hi everyone!

I'm trying to perform an Adaptive Buffered Force (AdBF) QM/MM simulation on 
a protein's active site using CP2K. I want to define certain protein 
residues and my ligand as part of the static core QM region, and I would 
like only water molecules to be adaptively incorporated into the QM region 
— based on their proximity to this core.

I've set up my input file accordingly (see attachment), but I'm not sure if 
it's correct. The simulation should not adaptively include protein residues 
or ions, only water.

However, I keep getting the following error:

"add_new_label tried to add more atoms than allowed by 
&FORCE_MIXING&MAX_N_QM!"

I'm wondering if anyone has tips on how to:

   - 
   
   Restrict adaptive QM region to only water molecules (Avoid incorporating 
   ions or other additional protein atoms)
   - 
   
   Properly balance the R_QM, R_BUF, and MAX_N_QM parameters
   
Thanks in advance for any advice or examples — I’d really appreciate your 
help!

Best regards,
Daniel

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