Over the past decades, computer-based molecular simulations have gained an increasingly important role in many scientific fields, for example, in material, (bio-)chemical, and pharmaceutical sciences. They are used to model structural properties or dynamic processes of diverse molecules and provide insight into the modeled molecular system at an atomistic level of detail and a fine temporal resolution. Commonly used methods are, for instance, molecular mechanic (MM) and molecular dynamic (MD) simulations. They are based on parameterized potential functions, called FF, that model the interactions between the atoms, molecules, or particles. The quality of the molecular simulations strongly depends on the used FF and the deployed FFParams. Numerous good FF, usually including dedicated FFParams for different applications, are available and have been developed over the past decades. Examples include General AMBER Force Field (GAFF) for small organic molecules compatible with Amber's biological force fields, the very recent Amber-consistent small molecule FF developed by Xue et. al. , CHARMM general force field (CGenFF) for bio-and drug-like molecules (an extension of the CHARMM force field and simulation tool), and optimized potentials for liquid simulations force field (OPLS) for liquids, organic molecules and peptides. Another well-established example is the Open Force Field Initiative (OpenFF) using the SMIRKSnative Open Force Field (SMIRNOFF) in combination with their versatile simulation toolkit called OpenMM . A more detailed overview and discussion of recent FF development is provided by He et al. .