[CP2K-user] [CP2K:21999] Re: Tabulated external force potential

[Ioachim Dusa]

Thanks, I was looking more for an option where I can specify the absolute 
coordinates instead of the absolute distance. I am looking to implement a 
complicated form of a confining potential V(z), where the atoms should 
experience it only in the z-direction, for example. 

Could that be done? 

Ole Schütt schrieb am Mittwoch, 10. Dezember 2025 um 13:59:50 UTC:

> This might be what you're looking for:
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/TABPOT.html
>
> -Ole
>
> On Wednesday, December 10, 2025 at 2:47:58 PM UTC+1 ioach... at gmail.com 
> wrote:
>
>> Dear CP2K community, 
>>
>> I was wondering whether it is possible to specify an external potential 
>> for the force and energy evaluation dependent on the atomic positions using 
>> a tabulated file. FORCE_EVAL/EXTERNAL_POTENTIAL does not seem to have this 
>> option; only FUNCTION for which the analytical form is needed, which in my 
>> case is too complex to implement in the input file. Are there any 
>> workarounds? 
>>
>> Thank you very much for your help!
>>
>

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