Tabulated external force potential

[Ioachim Dusa]

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!

[Ole Schütt]

This might be what you're looking for:

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/TABPOT.html

-Ole

[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? 

[Johann Pototschnig]

It is possible to give an external field via cube file or function: 

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/EXTERNAL_POTENTIAL.html

Johann