ReaxFF/AMBER—A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations

Journal of Chemical Theory and Computation - Tập 16 Số 12 - Trang 7645-7654 - 2020
Ali Rahnamoun1, Mehmet Cagri Kaymak2, Madushanka Manathunga1, Andreas W. Götz3, Adri C. T. van Duin4, Kenneth M. Merz1, Hasan Metin Aktulga2
1Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University, 578 S. Shaw Lane, East Lansing, Michigan 48824-1322, United States
2Department of Computer Science and Engineering, Michigan State University, 428 S. Shaw Lane, East Lansing, Michigan 48824-1322, United States
3San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive, La Jolla, California 92093-0505, United States
4Department of Mechanical Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States

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