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Matheus de Oliveira Bispo1, Mario Barbatti1,2
1Aix Marseille University, CNRS, ICR, 13397 Marseille, France.
我们开发了一种基于插座的进程间通信 (IPC) 方法,以加快分子动力学 (MD) 模拟. 这种方法显著减少了复杂分子建模的计算时间,使实时探索速度更快.
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10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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