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

Monu Joy monuj... at gmail.com
Wed Jan 13 00:19:52 UTC 2021

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...
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