计算传输属性的最佳实践平衡分子动力学中的自扩散率和粘度[第v1.0节]

Living journal of computational molecular science Pub Date : 2019-01-01 DOI:10.33011/LIVECOMS.1.1.6324

E. Maginn, Richard A. Messerly, Daniel J. Carlson, Daniel R. Roe, J. Richard Elliott

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引用次数: 142

摘要

1美国圣母大学化学与生物分子工程系;2国家标准与技术研究院热力学研究中心;3杨百翰大学化学工程系;4美国国立卫生研究院国立心肺血液研究所计算生物学实验室;5美国阿克伦大学化学与生物分子工程系

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Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]

1Department of Chemical and Biomolecular Engineering, The University of Notre Dame; 2Thermodynamics Research Center, National Institute of Standards and Technology; 3Chemical Engineering Department, Brigham Young University; 4Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health; 5Department of Chemical and Biomolecular Engineering, The University of Akron

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Living journal of computational molecular science

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