[CP2K-user] [CP2K:21911] Question on QM/MM and CDFT in CP2K

[Moon Yang]

Dear CP2K community,

I am trying to run QM/MM simulations using CP2K coupled with GROMACS to 
investigate charge transfer within a protein solvated in water. 
My goal is to compare the structures and energies between two states, 
before and after charge transfer between two residues in the QM region, for 
which I am attempting to employ constrained DFT (CDFT) to control the 
charge localization.

Although I’m not yet familiar with all the details, the energy minimization 
runs seemed fine without CDFT.
But I have been struggling to introduce CDFT into the calculation, and 
after several attempts, now have encountered convergence issues during test 
runs.

I am attaching my input files for both cases (with and without CDFT).

Any insights, suggestions, or example inputs related to CDFT or charge 
constraints in CP2K would be greatly appreciated.

Thank you very much for your time and advice.

Best regards,
Moon 

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