[CP2K-user] [CP2K:14563] How to find the global minimum...?

[Anton S. Lytvynenko]

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
> <mailto: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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