Solid-state simulations of crystalline metal complexes with large ligands, such as propellershaped molecules, is a challenging subject because the intra-and intermolecular interactions must be accurately described to reproduce the ordered crystalline structure. Secondgeneration force fields 32 (COMPASS and PCFF ), which can better reproduce ab initio data by introducing cross terms rather than the simple functional forms used in general force fields for biomolecules such as AMBER and OLPS-AA. Compared to the general force fields used for biomolecules, the second-generation force fields have been optimized for atomic simulations of condensed-phase materials, and they have been well tested for reproducing the crystalline structures of organic compounds. They can successfully reproduce complex structures and experimental X-ray diffraction profiles such as the triple-helix stereocomplexes of poly(methyl methacrylate). To the best of our knowledge, second-generation force fields