Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS.

Páll, Szilárd; Zhmurov, Artem; Bauer, Paul; Abraham, Mark; Lundborg, Magnus; Gray, Alan; Hess, Berk; Lindahl, Erik.

Afiliação

Páll S; Swedish e-Science Research Center, PDC Center for High Performance Computing, KTH Royal Institute of Technology, 100 44 Stockholm, Sweden.
Zhmurov A; Swedish e-Science Research Center, PDC Center for High Performance Computing, KTH Royal Institute of Technology, 100 44 Stockholm, Sweden.
Bauer P; Science for Life Laboratory, Department of Applied Physics, Swedish e-Science Research Center, KTH Royal Institute of Technology, Box 1031, 171 21 Solna, Sweden.
Abraham M; Science for Life Laboratory, Department of Applied Physics, Swedish e-Science Research Center, KTH Royal Institute of Technology, Box 1031, 171 21 Solna, Sweden.
Lundborg M; ERCO Pharma AB, Stockholm, Sweden.
Gray A; NVIDIA Corporation, Reading, United Kingdom.
Hess B; Science for Life Laboratory, Department of Applied Physics, Swedish e-Science Research Center, KTH Royal Institute of Technology, Box 1031, 171 21 Solna, Sweden.
Lindahl E; Science for Life Laboratory, Department of Applied Physics, Swedish e-Science Research Center, KTH Royal Institute of Technology, Box 1031, 171 21 Solna, Sweden.

J Chem Phys ; 153(13): 134110, 2020 Oct 07.

Article em En | MEDLINE | ID: mdl-33032406

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article