Novel atom types in CHARMM force field - QM/MM MD case

[Dawid das]

Dear CP2K Users,

I am completely new to CP2K and I would like to perform QM/MM molecular 
dynamics simulation of protein 
solvated in a box of water with counterions (system is neutral).

I would like to do it at the B3LYP/GPAW or B3LYP/GPW level of theory for QM 
subsystem and CHARMM22 
force field for classical part. I use link atoms approach, PBC (at least 
for electrostatics in classical part, 
I don't know how about the QM part yet) and electrostatic embedding. I 
think these are the most important 
points of what I want to do.

I went through exemplary inputs for QM/MM MD simulations I could find on 
this group and on CP2K website
and there is one thing however I cannot overcome but I think I know the 
source of issue.

My protein is a fluorescent protein and I have definition of non-standard 
atom types in my CHARMM force 
field.
At the end of the log I get following error:

 ****************************************************
 *** ERROR in read_qs_kind (MODULE qs_kind_types) ***
 ****************************************************

 *** No &KIND section was possible to associate to the atomic kind <O>.    
***
 *** The KIND section were also scanned for the corresponding element <O>  
***
 *** and for the DEFAULT section but no match was found. Check your input  
***
 *** file!                                                                 
***

 *** Program stopped at line number 1840 of MODULE qs_kind_types ***

I don't really know how to proceed further...
I guess CP2K cannot recognize correctly MO3, MOH, MN3, etc. types as 
oxygen, nitrogen, etc.
I tried to play with &KIND section but I'm not really sure how to make it 
to make sense.
I attach my input  files and I will be grateful for any explanations. The 
QM subsystem is for 
now very small as I just want to start off a simulation to check whether it 
works or not.

Best wishes,
Dawid Grabarek
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