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Despite the intense activity at the electronic and atomistic resolutions,coarse grained (CG) modeling of MOFs remains largely unexplored. One of themain reasons for this is the lack of adequate CG force fields. In this work, wepresent Iterative Boltzmann Inversion (IBI) and Force Matching (FM) forcefields for modeling ZIF-8 in three different coarse grained resolutions. Theirability of reproducing structure, elastic tensor and thermal expansion isevaluated and compared with that of MARTINI force-fields considered in previouswork.[C. M. S. Alvares et al, J. Chem. Phys., 158, 194107 (2023).] Moreover,MARTINI and FM are evaluated in their ability of depicting the swing effect, asubtle phase transition ZIF-8 undergoes when loaded with guest molecules.Overall, we found that all our force fields reproduce structure reasonablywell. Elastic constants and volume expansion results are analyzed and thetechnical and conceptual challenges in reproducing them are explained. Forcematching exhibits promising results for capturing the swing effect. This is thefirst time these CG methods, widely applied in polymer and biomoleculescommunities, are deployed to model porous solids. We highlight the challengesof fitting CG force fields for these materials. This work opens the door to awhole new line of developments in the field of modeling MOFs and other porouscrystalline solids.

Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8