Benchmarking various types of partial atomic charges for classical all-atom simulations of metal–organic frameworks,Nanoscale

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Benchmarking various types of partial atomic charges for classical all-atom simulations of metal–organic frameworks
Nanoscale ( IF 5.8 ) Pub Date : 2022-06-01 , DOI: 10.1039/d2nr00354f
Sizhe Liu ₁ , Binquan Luan ₁

Affiliation

The density derived electrostatic and chemical (DDEC) approach for calculating the charges of atoms in a metal–organic framework (MOF) is considered to be the most accurate (yet computationally costly) one among many charge-assignment methods. Here, we conducted a comparative study on five different types of atomic partial charges (namely CM5, Mulliken, Qeq, EQeq and PACMOF) prepared for a subset of MOFs with affordable computational costs and benchmarked them with respect to the DDEC charges, which is particularly relevant because currently most databases lack MOFs with pre-calculated DDEC charges. To find a suitable charge type alternative to the DDEC approach, we statistically ranked the five charge types based on two metrics, the relative standard deviation of charges and relative dipole moment difference, based on which we provide general guidance as well as suggestions for specific MOFs according to bond polarity analyses. Finally, we recommend a possible and more accurate parametrization scheme for future studies.

中文翻译：

为金属有机框架的经典全原子模拟对各种类型的部分原子电荷进行基准测试

用于计算金属有机框架 (MOF) 中原子电荷的密度导出静电和化学 (DDEC) 方法被认为是众多电荷分配方法中最准确（但计算成本高）的一种方法。在这里，我们对五种不同类型的原子部分电荷（即 CM5、Mulliken、Qeq、EQeq 和 PACMOF）进行了比较研究，这些原子部分电荷是为具有可承受计算成本的 MOF 子集准备的，并针对 DDEC 电荷对它们进行了基准测试，特别是相关，因为目前大多数数据库都缺少具有预先计算的 DDEC 费用的 MOF。为了找到合适的电荷类型替代 DDEC 方法，我们根据两个指标对五种电荷类型进行统计排名，电荷的相对标准偏差和相对偶极矩差，在此基础上，我们根据键极性分析为特定 MOF 提供一般指导和建议。最后，我们为未来的研究推荐了一种可能且更准确的参数化方案。

更新日期：2022-06-01

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