[CP2K-user] [CP2K:20963] Checking the stability and the most stable adsorbed site of molecule on MgO(100) surface

[Naina Sethi]

Dear all, 
I wanted to check the stability of my molecule (metal-based complex) while 
deposited on the surface of MgO(100). The preliminary optimization shows 
that the adsorption is feasible. But I am curious to know the molecule's 
stability on the surface at higher temperatures, let's say 298K.  I also 
wanted to understand the most stable orientation that the molecule attains 
on the surface. To answer these two questions, my idea is that I need to do 
an MD simulation. Can anyone suggest what steps I should follow, precisely 
the type of ensemble, thermostat, etc., and the time for which MD should be 
run? Please suggest. I do not have any prior experience with MD 
simulations. It would be a great help!
Thanks and Regards

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