With the applications of molecular simulation for predicting chemical structure, kinetics, and thermodynamics becoming increasingly powerful, the requirement for accurate and transferable general force fields has also grown. Historically, general force fields are accurate for the system they are parameterized in. Meanwhile, many general force fields become less accurate for describing other systems—that is, are less transferable between environments. Previously, Van Vleet et al. developed the MASTIFF intermolecular force field, which employs modified Born-Mayer functional forms while allowing for atomic-level anisotropy. This force field was designed for transferability while retaining the advantages of a simple functional form. Working from ab initio MASTIFF force fields for representative molecules, we created a library of general hydrocarbon parameters by minimizing the error relative to benchmark DFT-SAPT energies across all individual force fields. Our library includes parameters for alkanes, alkenes, alkynes, and aromatics. We also have performed initial benchmarking to test these parameters for accuracy and transferability across systems and molecules. We expect that the general MASTIFF parameters will allow for accurate simulation of hydrocarbons, especially molecules with anisotropy and delocalized pi systems, in a diverse range of simulation environments.

Development of general alkane parameters for the MASTIFF intermolecular force field

2019 Spring National Meeting

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