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

[Rizwan Nabi]

Dear David 

You have to mention basis sets for O atoms as well in the &KIND section of input 

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[Dawid das]

Dear Rizwan,

Thank you, such a silly mistake. I can continue but run into other errors which so far I am able to deal with.

However I will be back soon with new questions, I'm sure :).

Best wishes,

Dawid

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