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

[Image: see text] We present the extension of the Tinker-HP package ( Lagardère, Chem. Sci.2018, 9, 956−97229732110) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields. The new high-performance module allows for an...

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Bibliografiske detaljer
Udgivet i:J Chem Theory Comput
Main Authors: 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
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2021
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8047816/
https://ncbi.nlm.nih.gov/pubmed/33755446
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01164
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