[CP2K-user] [CP2K:19381] Re: Mapping fragments in mixed force calculations

['Vittorio Bariosco' via cp2k]

Dear Josh,

Did you manage to setup the ONIOM input? I would like to set an oniom too, 
may I ask you what do you defined inside the files: dft_subsys.inc,
combined_subsys.inc and solute_subsys.inc.

Thank you in advance!

Best,

Vittorio

Il giorno giovedì 30 marzo 2023 alle 12:43:45 UTC+2 Marcella Iannuzzi ha 
scritto:

> Hi ..
>
> The input seems OK
> From the error message it is possible that there is an inconsistency 
> between the number of atoms effectively found in subsystem 1 
> with respect to what defined as FRAGMENT 
>
> Regards
> Marcella
>
>
>
> On Thursday, March 23, 2023 at 3:39:18 AM UTC+1 Josh W wrote:
>
>> Hello,
>>
>> I am trying to perform an ONIOM type calculation. I am getting errors 
>> related to how I am mapping my fragments and I'm not sure what's wrong.
>>
>> I have two questions:
>>
>> 1) How do I solve the issue with mapping my fragments?
>>
>> 2) Is this a reasonable setup for an ONIOM calculation in CP2K?
>>
>> Thanks!
>>
>

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