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Updated: Sep 18, 2025

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
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核坐标的自动选择减少尺寸的非adiabatic动态的核坐标

Vincent Delmas1, Alessandro Nicola Nardi1, Isabella C D Merritt1,2

  • 1Nantes Université, CNRS, CEISAM UMR 6230, F-44000 Nantes, France.

Journal of chemical theory and computation
|June 24, 2025
PubMed
概括

本研究介绍了模拟光化学过程的维度减小技术. 主要组件分析 (PCA) 有效地降低了模拟复杂性,同时保持了准确性,性能优于正常模式变量 (NMV).

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