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MBX V1.2:加速数据驱动的多体分子动力学模拟

Shreya Gupta1, Ethan F Bull-Vulpe1, Henry Agnew1

  • 1Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.

Journal of chemical theory and computation
|February 14, 2025
PubMed
概括

MBX软件 v1.2 增强了使用数据驱动的多体潜力的分子动力学模拟. 优化性能使纳秒级复杂系统的精确,预测模拟成为可能.

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