Scalable molecular dynamics on CPU and GPU architectures with NAMD

C. Phillips, J.; J. Hardy, David; D. C. Maia, Julio; E. Stone, John; V. Ribeiro, João; C. Bernardi, Rafael; Buch, Ronak; Fiorin, Giacomo; Hénin, Jérôme; Jiang, Wei; McGreevy, Ryan; C. R. Melo, Marcelo; K. Radak, Brian; D. Skeel, Robert; Singharoy, Abhishek; Wang, Yi; Roux, Benoı̂t; Aksimentiev, Aleksei; Luthey‐Schulten, Zaida; V. Kalé, Laxmikant; Schulten, Klaus; Chipot, Christophe; Tajkhorshid, Emad

doi:10.1063/5.0014475

Public

Scalable molecular dynamics on CPU and GPU architectures with NAMD

Published in The Journal of Chemical Physics • Jul 28, 2020

Authors:

J. C. Phillips

David J. Hardy

Julio D. C. Maia

Abstract

NAMDis a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity ...

Subject

Computer science

Scalability

Molecular dynamics

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