Setting up complex molecules without known parametrization

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1

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
Germany

2

Hi Maxim,

All available potentials are listed here: http://lammps.sandia.gov/doc/pair_style.html
For example, reaxFF was used for modelling MOFs: http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/C2CP41511A

Cheers,
Michal