Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

Autor: Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Zhi Wang, Thibault Very, Isabelle Dupays, Théo Jaffrelot Inizan, Frederic Célerse, Pengyu Ren, Jay Ponder, Jean-Philip Piquemal

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩
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ArXiv
Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩

International audience; We present the extension of the Tinker-HP package (Lagardere, et al. Chem. Sci. 2018, 9, 956−972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body fo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07ce9e1b0c92c1cfc3b81eee2cbc5516
https://hal.archives-ouvertes.fr/hal-02943337