Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

HTL Nguyen and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 156, 184118 (2022).

DOI: 10.1063/5.0085006

We derive a systematic and general method for parameterizing coarse- grained molecular models consisting of anisotropic particles from fine- grained (e.g., all-atom) models for condensed-phase molecular dynamics simulations. The method, which we call anisotropic force-matching coarse-graining (AFM-CG), is based on rigorous statistical mechanical principles, enforcing consistency between the coarse-grained and fine- grained phase-space distributions to derive equations for the coarse- grained forces, torques, masses, and moments of inertia in terms of properties of a condensed-phase fine-grained system. We verify the accuracy and efficiency of the method by coarse-graining liquid-state systems of two different anisotropic organic molecules, benzene and perylene, and show that the parameterized coarse-grained models more accurately describe properties of these systems than previous anisotropic coarse-grained models parameterized using other methods that do not account for finite-temperature and many-body effects on the condensed-phase coarse-grained interactions. The AFM-CG method will be useful for developing accurate and efficient dynamical simulation models of condensed-phase systems of molecules consisting of large, rigid, anisotropic fragments, such as liquid crystals, organic semiconductors, and nucleic acids. Published under an exclusive license by AIP Publishing.

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