nVidia GeForce RTX 4080

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Peter Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João PGLM Rodrigues, Jaime Rodriguez-Guerra, Andrew C. Simmonett, Jason Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland

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Tags: AMD Radeon Pro V620, ATI, Chemical Physics, CUDA, HIP, Machine learning, Molecular dynamics, Molecular simulation, nVidia, nVidia A100, nVidia GeForce RTX 4080, OpenCL, Package, Physics

October 15, 2023 by hgpu

high performance computing on graphics processing units: hgpu.org

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

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