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

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

Publikováno v: Journal of Chemical Theory and Computation, 2021, 17, 4, 2034-2053

We present the extension of the Tinker-HP package (Lagard\`ere 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 force fields. The new high

Externí odkaz: http://arxiv.org/abs/2011.01207

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Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]

Autor: Louis Lagardère, Alejandro Duran, Pengyu Ren, Jean-Philip Piquemal, Jay W. Ponder, Luc-Henri Jolly

Publikováno v: Living Journal of Computational Molecular Science
Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Living Journal of Computational Molecular Science, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Living Journal of Computational Molecular Science, University of Colorado Boulder

International audience; This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, massively parallel molecular dynamics engine pr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eea2b3723d90ebcf5292a9f7bfe4393a
http://arxiv.org/abs/1906.01211

Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems".

Autor: Célerse F, Lagardère L, Derat E, Piquemal JP

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2021 May 11; Vol. 17 (5), pp. 3235-3236. Date of Electronic Publication: 2021 Apr 28.

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⟩
HAL
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