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Updated: Jun 6, 2025

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在具有刚性约束的分子动力学模拟中测量局部温度

Stephen Sanderson1, Shern R Tee1,2, Debra J Searles1,3,4

  • 1Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, St. Lucia, QLD 4072, Australia.

Journal of chemical theory and computation
|November 21, 2024
PubMed
概括

在模拟中准确计算局部温度需要考虑受限制的自由度 (DoF). 这种方法正确评估受约束原子的DoF,确保可靠的温度计算和检测模拟工件.

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