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Updated: Jun 12, 2025

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一个尿素力场的高斯过程回归建模

Tomasz Bukowy1, Matthew L Brown1, Paul L A Popelier1

  • 1Department of Chemistry, University of Manchester, Manchester M13 9PL, Great Britain.

The journal of physical chemistry. A
|September 20, 2024
PubMed
概括

机器学习的力场FFLUX精确地模拟了尿素的分子动力学,以降低计算成本实现了近量子精度. 灵活的多极时刻对于精确的静电能计算至关重要.

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