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Updated: Jun 23, 2025

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在分子模拟中统一Ewald和转移力方法来计算库伦相互作用

K D Hammonds1, D M Heyes2

  • 1Cambridge, United Kingdom.

The Journal of chemical physics
|June 24, 2024
PubMed
概括

一个新的Ewald系列变体 (α') 提高了计算库伦相互作用的分子动力学 (MD) 模拟的准确性和效率. 与转移力 (SF) 方法相比,这种方法提供了更好的稳定性和更快的计算速度.

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