Bull-Vulpe Ethan F, Riera Marc, Götz Andreas W, Paesani Francesco
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, USA.
J Chem Phys. 2021 Sep 28;155(12):124801. doi: 10.1063/5.0063198.
Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams.
多体势能函数（MB - PEF）将多体短程量子力学相互作用的数据驱动表示与多体极化和长程相互作用的基于物理的表示相结合，最近已被证明在描述从气相到凝聚相的分子相互作用方面具有高精度。在此，我们展示了MB - Fit，这是一种软件基础设施，用于在TTM - nrg（托勒型模型能量）和MB - nrg（多体能量）理论框架内为通用分子自动开发MB - PEF。除了提供生成TTM - nrg和MB - nrg PEF所需的所有计算工具外，MB - Fit还与MBX软件提供无缝接口，MBX软件是用于计算机模拟的多体能量和力计算器。鉴于MB - PEF已证明的准确性，特别是在MB - nrg框架内，我们相信MB - Fit将能够对气相、液相和固相中的通用（小）分子进行常规预测性计算机模拟，包括但不限于分子簇中的量子异构平衡建模、溶剂化过程、分子晶体和相图。
