[CP2K-user] [CP2K:19449] Re: The problem of EXTERNAL_POTENTIAL

[Matt Watkins]

Hi,
the EXTERNAL_POTENTIAL in the DFT section applies an electric potential to 
both electrons and nuclei.
The EXTERNAL_POTENTIAL in the FORCE_EVAL section is aimed at classical or 
mixed potential simulations and will only work on atomic nuclei. I am not 
sure whether it will work with DFT.
The functional form will have to be chosen to achieve what you want. There 
are other options around metadynamics or via the PLUMED plug in that might 
also be suitable (you probably need to look at literature to find examples).
Matt

On Wednesday, 1 November 2023 at 08:47:04 UTC 廉永健（lianyongjian） wrote:

> Dear developer
>    I want to restrict OH radicals to remain on the water surface by 
> section EXTERNAL_POTENTIAL . I want to know if this will make my results 
> unreliable ？In addiction,    CP2K_INPUT / FORCE_EVAL / EXTERNAL_POTENTIAL 
> or  CP2K_INPUT / FORCE_EVAL / DFT / EXTERNAL_POTENTIAL   Which one should I 
> choose?  Finally， Could you recommend a suitable function form for me 
> ？Looking forward to your reply very much ！Thank you in advance ！
>

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