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Updated: Jun 26, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

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分子动力学模拟中的偶然关联:它们对主要主要组件的概率分布的有害影响

Juliana Palma1,2, Gustavo Pierdominici-Sottile1,2

  • 1Departamento de Ciencia y Tecnología, Universidad Nacional de Quilmes, Sáenz Peña 352 Bernal, Buenos Aires B1876BXD, Argentina.

ACS omega
|May 13, 2024
PubMed
概括

分子动力学模拟中的偶然相关性可能会误导主要成分分析 (PCA). 将PCA应用于来自多个模拟的连接轨迹可以减轻这些错误,揭示精确的分子动力学.

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