Development of Coarse‐Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm,Journal of Computational Chemistry

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Development of Coarse‐Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-12-20 , DOI: 10.1002/jcc.26131
Mingwei Wan _{1,

2} , Junjie Song ₁ , Wenli Li ₁ , Lianghui Gao ₁ , Weihai Fang _{1,

2}

Affiliation

A fast, reasonable, and transferable coarse‐grained (CG) molecular dynamics force field (FF) is essential to combine experimental and simulation data. However, the parameterization of CG FF usually requires massive computation, which hinders its rapid development. Here, we presented an efficient optimization protocol by combining multilinear interpolation technique with simplex algorithm. In this preliminary work, taking the experimental properties as the benchmark, we constructed a new set of CG FF for water and n‐alkanes by adopting piecewise Morse function to describe the nonbonded interactions. This CG FF has a delicate balance between efficiency, accuracy, and transferability and well reproduced the correct structural and thermodynamics properties of pure water and alkane liquids. More importantly, optimized Morse potential was also successfully applied to describe the interactions between water and n‐alkanes. It nicely predicted the phase separation, interface tension, hydration free energy, and formation of microemulsions of water/oil mixtures. © 2019 Wiley Periodicals, Inc.

中文翻译：

多线性插值技术与单纯形算法相结合的粗粒度力场开发

快速、合理且可转移的粗粒 (CG) 分子动力学力场 (FF) 对于结合实验和模拟数据至关重要。然而，CG FF的参数化通常需要大量计算，阻碍了其快速发展。在这里，我们通过将多线性插值技术与单纯形算法相结合，提出了一种有效的优化协议。在这项初步工作中，以实验性质为基准，我们通过采用分段莫尔斯函数来描述非键相互作用，构建了一组新的水和正构烷烃的 CG FF。这款 CG FF 在效率、准确性和可转移性之间取得了微妙的平衡，并很好地再现了纯水和烷烃液体的正确结构和热力学特性。更重要的是，优化的莫尔斯电势也成功地应用于描述水和正构烷烃之间的相互作用。它很好地预测了水/油混合物的相分离、界面张力、水合自由能和微乳液的形成。© 2019 威利期刊公司。

更新日期：2019-12-20

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