[CP2K-user] [CP2K:19408] Re: Mapping fragments in mixed force calculations

[Josh W]

Unfortunately, I was never able to figure what was wrong with the inputs. I 
ended up using a pure DFT functional for the whole system which was just 
under 1000 atoms. The simulation was costly but gave me very good data. 
Depending on the size of your system you may consider this as well. 

I also wish I still had access to these files so I could send them to you 
but here is an explanation of what I remember: Each subsystem file 
contained coordinates for the corresponding layer of the calculation. For 
example, "dft_subsys.inc" had coordinates for the solute I was treating 
with DFT (along with basis sets, pseudopotentials, and cell section). I 
believe the only difference between this file and "solute_subsys.inc" was 
that I removed anything pertaining to DFT. The file "combined_subsys.inc" 
contained coordinates for my solute and all the solvent molecules which I 
was treating with PM6. The idea was to manually implement ONIOM by adding 
the DFT energy and PM6 energy of the whole system and then removing the PM6 
energy of the solute. I attempted to  define this in the main input under 
the first &FORCE_EVAL section.

I'm still not sure if this would have worked if I had resolved the error, 
but I hope it serves as a decent starting point for you. Feel free to 
respond with any questions.

 -Josh
On Wednesday, October 18, 2023 at 4:41:24 PM UTC+2 Vittorio Bariosco wrote:

> 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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