Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method

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• 作者：Spencer R. Pruitt ; Hiroya Nakata ; Takeshi Nagata ; Maricris Mayes ; Yuri Alexeev ; Graham Fletcher ; Dmitri G. Fedorov ; Kazuo Kitaura ; Mark S. Gordon
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：April 12, 2016
• 年：2016
• 卷：12
• 期：4
• 页码：1423-1435
• 全文大小：726K
• 年卷期：0
• ISSN：1549-9626

文摘

The analytic first derivative with respect to nuclear coordinates is formulated and implemented in the framework of the three-body fragment molecular orbital (FMO) method. The gradient has been derived and implemented for restricted second-order Møller–Plesset perturbation theory, as well as for both restricted and unrestricted Hartree–Fock and density functional theory. The importance of the three-body fully analytic gradient is illustrated through the failure of the two-body FMO method during molecular dynamics simulations of a small water cluster. The parallel implementation of the fragment molecular orbital method, its parallel efficiency, and its scalability on the Blue Gene/Q architecture up to 262 144 CPU cores are also discussed.