Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations

分子动力学 极化率 力场(虚构) 量子 领域(数学) 相(物质) 动力学(音乐) 量子动力学 纳米技术 化学物理 物理 计算机科学 统计物理学 材料科学 量子力学 分子 数学 声学 纯数学
作者
Sehr Naseem‐Khan,Louis Lagardère,Christophe Narth,G. Andrés Cisneros,Pengyu Ren,Nohad Gresh,Jean‐Philip Piquemal
出处
期刊:Journal of Chemical Theory and Computation [American Chemical Society]
卷期号:18 (6): 3607-3621 被引量:26
标识
DOI:10.1021/acs.jctc.2c00029
摘要

We present the extension of the Sum of Interactions Between Fragments Ab initio Computed (SIBFA) many-body polarizable force field to condensed-phase molecular dynamics (MD) simulations. The quantum-inspired SIBFA procedure is grounded on simplified integrals obtained from localized molecular orbital theory and achieves full separability of its intermolecular potential. It embodies long-range multipolar electrostatics (up to quadrupole) coupled to a short-range penetration correction (up to charge-quadrupole), exchange repulsion, many-body polarization, many-body charge transfer/delocalization, exchange dispersion, and dispersion (up to C10). This enables the reproduction of all energy contributions of ab initio symmetry-adapted perturbation theory (SAPT(DFT)) gas-phase reference computations. The SIBFA approach has been integrated within the Tinker-HP massively parallel MD package. To do so, all SIBFA energy gradients have been derived and the approach has been extended to enable periodic boundary conditions simulations using smooth particle mesh Ewald. This novel implementation also notably includes a computationally tractable simplification of the many-body charge transfer/delocalization contribution. As a proof of concept, we perform a first computational experiment defining a water model fitted on a limited set of SAPT(DFT) data. SIBFA is shown to enable a satisfactory reproduction of both gas-phase energetic contributions and condensed-phase properties highlighting the importance of its physically motivated functional form.

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