[CP2K:10351] Novel atom types in CHARMM force field - QM/MM MD case

[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

2018-05-31 1:30 GMT+02:00 Rizwan Nabi <rizwan... at gmail.com>:

> Dear David
> You have to mention basis sets for O atoms as well in the &KIND section of
> input
>
> On Thu, 31 May 2018, 00:48 'Dawid das' via cp2k, <cp... at googlegroups.com>
> wrote:
>
>> 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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