[CP2K-user] [CP2K:14522] How to find the global minimum...?

[Fangyong Yan]

Hi, Monu,

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. The
reason starting at high temperature is that you can use heat to get your
guest molecule out of the potentially trapped free energy minima, so you
can explore the free energy minima more completely.

Regards,

Fangyong

On Tue, Jan 12, 2021 at 10:01 PM Fangyong Yan <fyya... at gmail.com> wrote:

> Hi, Monu,
>
> You can run a molecular dynamics simulation at room temperature, for
> several picosecond, and then you can plot the radial distribution function,
> between your guest molecule and the MOF, by doing this you would have a
> general picture of the free energy surface of your guest molecule in the
> MOF. Then based on the free energy minima structures, you can start to
> optimize your guest-MOF complex structure. (the free energy surface may be
> different from the potential energy surface, but at least by doing MD
> simulation and calculating the free energy surface based on radial
> distribution function, you can have a basic idea about the free energy
> surface, which should not be quite different from potential energy surface).
>
> Regards,
>
> Fangyong
>
> On Tue, Jan 12, 2021 at 7:20 PM Monu Joy <monuj... at gmail.com> wrote:
>
>> Hi there
>>
>> I have a general question: I would like to find out the global minimum of
>> a guest molecule within the pore of a MOF. I know I can place the guest
>> molecule in the pore and get the host-guest structure optimized, but if I
>> would place the guest molecule in another position of the same pore, there
>> also I can get the structure optimized. In this scenario how could I find
>> the exact most probable location of the guest molecule within the MOF pore
>> or its global minimum...?
>>
>> Any help would be highly appreciated...
>>
>> -Monu
>>
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