[CP2K-user] [CP2K:14605] How to find the global minimum...?

[Monu Joy]

Thanks, Anton for pointing it out, and I will give it try.

On Thu, Jan 21, 2021 at 6:47 AM Anton S. Lytvynenko <
anton.s.... at gmail.com> wrote:

> Dear Monu,
>
> AFAIR CP2K has its established procedures for global minimum --
> https://manual.cp2k.org/trunk/CP2K_INPUT/SWARM/GLOBAL_OPT.html
>
> Did you try anything of this?
> 16.01.21 03:08, Monu Joy пише:
>
> El mié, 13 ene 2021 a las 0:07, Fangyong Yan (<fyya... at gmail.com>)
> escribió:
>
> To explore the free energy surface better, you may need to start at a high
> temperature, and then annealing down to the room temperature. And for each
> temperature, you can plot the radial distribution function, for your guest
> molecule and your MOF atoms, for example, at 800 K, 700 K, ...., 300K.
>
> One should be aware that the vast majority of MOFs will be totally
> destroyed at such temperatures.
>
> Yours,
>
> Anton
>
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