利用分布点电荷的可极化多极分子动力学
Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges
摘要：
分布式点电荷模型（DCM）和它们的最小变体（MDCM）已经与广泛用于凝聚相模拟的工具集成在一起，包括基于维里的恒压器和用于热力学积分的缓慢增长算法。最小DCM进一步开发了一个系统的方法，以减少静电相互作用能的拟合误差和一个新的片段为基础的方法提供了相当大的加速MDCM拟合过程中的较大分子与偏心带电位点的数量增加。最后，本文还介绍了可极化（M）DCM。这些发展用于流行力场的凝聚相模拟，并具有常用的模拟条件。（M）DCM等价物的范围内广泛使用的水力场和氟苯（PhF）的开发和应用与原始模型，以评估重新制定的静电项的影响。比较分子静电势（MEP），静电相互作用能，和整体性质的分子动力学模拟的一系列模型，从简单的TIP $n$ P（$n = 3-5$）与水的可极化、多极iAMOEBA模型和PhF的现有四极模型的比较证实了DCM保留了原始模型的准确性，提供了均匀、有效、和一般的点电荷替代多极静电模型的力场发展和多级模拟。
英文摘要：
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic integration. Minimal DCM is further developed with a systematic approach to reduce fitting errors in the electrostatic interaction energy and a new fragment-based approach offers considerable speedup of the MDCM fitting process for larger molecules with increased numbers of off-centered charged sites. Finally, polarizable (M)DCM is also introduced in the present work. The developments are used in condensed-phase simulations of popular force fields with commonly applied simulation conditions. (M)DCM equivalents for a range of widely used water force fields and for fluorobenzene (PhF) are developed and applied along with the original models to evaluate the impact of reformulating the electrostatic term. Comparisons of the molecular electrostatic potential (MEP), electrostatic interaction energies, and bulk properties from molecular dynamics simulations for a range of models from simple TIP$n$P ($n = 3-5$) to the polarizable, multipolar iAMOEBA models for water and an existing quadrupolar model for PhF confirm that DCMs retain the accuracy of the original models, providing a homogeneous, efficient, and generic point charge alternative to a multipolar electrostatic model for force field development and multilevel simulations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
