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Updated: Jan 9, 2026

Spatial Separation of Molecular Conformers and Clusters
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对于静电相互作用的质量为零的受约束分子动力学

Federica Troni1, Davide Grassano1, Jayashree Narayan1,2,3

  • 1Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

The Journal of chemical physics
|December 1, 2025
PubMed
概括

这项研究引入了用于分子动力学模拟的新实时空间方法,提高了大型系统的超级计算效率. 这种方法提供了线性扩展和比传统方法更快的融合.

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