The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we explore the equivalency of these two models by comparing condensed phase properties computed using the Drude force field and a multipole and induced dipole (MPID) model. Presented is an approach to map the electrostatic model optimized in the context of the Drude force field onto the MPID model. Condensed phase simulations on water and 15 small model compounds show that without any reparametrization, the MPID model yields properties similar to the Drude force field with both models yielding satisfactory reproduction of a range of experimental values and quantum mechanical data. Our results illustrate that the Drude oscillator model and the point induced dipole model are different representations of essentially the same physical model. However, results indicate the presence of small differences between the use of atomic multipoles and off-center charge sites. Additionally, results on the use of dispersion particle mesh Ewald further support its utility for treating long-range Lennard Jones dispersion contributions in the context of polarizable force fields. The main motivation in demonstrating the transferability of parameters between the Drude and MPID models is that the more than 15 years of development of the Drude polarizable force field can now be used with MPID formalism without the need for dual-thermostat integrators nor self-consistent iterations. This opens up a wide range of new methodological opportunities for polarizable models.

中文翻译：

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将Drude可极化力场映射到多极和感应偶极模型上。

感应偶极子和经典的Drude振荡器代表了将电子极化率明确纳入基于力场的分子建模和模拟的两种主要方法。在这项工作中，我们通过比较使用Drude力场和多极和感应偶极（MPID）模型计算出的凝聚相特性来探索这两个模型的等效性。提出了一种将在Drude力场中优化的静电模型映射到MPID模型的方法。在水和15个小模型化合物上的凝聚相模拟表明，在没有任何重新参数化的情况下，MPID模型产生的特性类似于Drude力场，两个模型均能令人满意地再现一系列实验值和量子力学数据。我们的结果表明，Drude振荡器模型和点感应偶极子模型是本质上相同的物理模型的不同表示。但是，结果表明，在使用原子多极子和偏心电荷位点之间存在小的差异。另外，使用分散粒子网格Ewald的结果进一步支持了其在极化力场的情况下用于处理远程Lennard Jones分散贡献的效用。证明参数在Drude和MPID模型之间的可传递性的主要动机是，经过15年以上的发展，Drude可极化力场可以与MPID形式主义一起使用，而无需双恒温积分器或自洽迭代。