Python implementation of the restrained electrostatic potential charge model,International Journal of Quantum Chemistry

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Python implementation of the restrained electrostatic potential charge model
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-08-22 , DOI: 10.1002/qua.26035
Asem Alenaizan ₁ , Lori A. Burns ₁ , C. David Sherrill _{1,

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Affiliation

The restrained electrostatic potential (RESP) charge model is widely used in molecular dynamics simulations, especially for the AMBER and GAFF force fields. We have implemented the RESP scheme using the accessible and widely used Python language and the NumPy numerical library. This article provides a programming‐oriented introduction to the RESP scheme and highlights some of the features of NumPy that are useful in scientific computing.

中文翻译：

约束静电势带电模型的Python实现

约束静电势（RESP）电荷模型被广泛用于分子动力学模拟，尤其是在AMBER和GAFF力场中。我们已经使用可访问且广泛使用的Python语言和NumPy数值库实现了RESP方案。本文对RESP方案进行了面向编程的介绍，并重点介绍了NumPy在科学计算中有用的一些功能。

更新日期：2019-12-11

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