Setting up complex molecules without known parametrization

Hello everyone!

I'm new to MD and my goal is to compute thermal transport through metal organic frameworks (MOFs). The problem is however that I don't have any interatomic bond parameters for these systems. I only have the xyz coordinates. Is there a way to define the interatomic interactions based on the elements only? Is there a general database for 2-atom-interaction potentials or something of this kind?

I'm totally aware of the fact, that the results won't be as accurate as with a properly parametrized force field.

Best Regards
Maxim Skripnik
University of Konstanz

Hi Maxim,

All available potentials are listed here:
For example, reaxFF was used for modelling MOFs: