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

Fangyong Yan fyya... at gmail.com
Wed Jan 13 03:01:53 UTC 2021

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).



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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