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Updated: May 28, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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在HPC集群上将GROMACS分子动力学代码扩展到65k CPU核心

Carsten Kutzner1, Vedran Miletić2, Karen Palacio Rodríguez3

  • 1Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany.

Journal of computational chemistry
|February 13, 2025
PubMed
概括

GROMACS 2024分子动力学 (MD) 代码在现代HPC集群上实现了卓越的性能. 这种模拟软件有效地扩展,使得大尺度生物分子系统的研究成为可能,并为模拟小细胞铺平了道路.

关键词:
这是一个很棒的节奏.在MPI中,MPI是MPI.一个基准的基准指标.高性能计算 高性能计算分子动力学分子动力学

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