3.4. Lennard-Jones parameters. The effect of the use of different L-J parameters (Merz-OPC, UFF and Zhang-OPC) on the evaluated metrics was found to be minimal (Figure ). This is likely due to the dominance of bonded parameters. MD simulations provide access to the dynamics properties of supramolecular systems that cannot be obtained from crystal or QM-optimized structures. metallicious simplifies the setup of such simulations, facilitating the analysis of dynamic properties and their implications for host-guest interactions. To illustrate this, we parametrized and performed 100 ns each MD simulations f the 11 supramolecular systems described above (Figure ). Except for ZIF-8 and ZIF-67, which lack counterions and solvent molecules in their crystals, simulations were conducted in explicit solvent and included counterions, which often strongly interact with metals. We compared the results with simulations using the non-bonded and dummy metal models, evaluating stability of the simulations through changes in the metal coordination sphere.