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

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† Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439, United States
‡ Department of Fundamental Technology Research, R&D Center Kagoshima, Kyocera Corporation, 1-4 Kokubu Yamashita-cho, Kirishima-shi, Kagoshima 899-4312, Japan
§ Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umenzono, Tsukuba, Ibaraki 305-8568, Japan
∥ Department of Chemistry and Biochemistry, University of Massachusetts Dartmouth, 285 Old Westport Road, Dartmouth, Massachusetts 02747-2300, United States
⊥ Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501, Japan
# Department of Chemistry and Ames Laboratory, Iowa State University, 201 Spedding Hall, Ames, Iowa 50011, United States
*(D.G.F.) E-mail: [email protected]
*(M.S.G.) E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2016, 12, 4, 1423–1435
Publication Date (Web):February 25, 2016
https://doi.org/10.1021/acs.jctc.5b01208
Copyright © 2016 American Chemical Society
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    Abstract

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    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.

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    • Derivations for the analytic gradient of FMO3-DFT and FMO3-MP2 (PDF)

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