Published in

American Chemical Society, Journal of Chemical Theory and Computation, 6(5), p. 1632-1639, 2009

DOI: 10.1021/ct9000685

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ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

Journal article published in 2009 by M. J. Harvey ORCID, G. Giupponi, G. De Fabritiis ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The high arithmetic performance and intrinsic parallelism of recent graphical processing units (GPUs) can offer a technological edge for molecular dynamics simulations. ACEMD is a production-class biomolecular dynamics (MD) engine supporting CHARMM and AMBER force fields. Designed specifically for GPUs it is able to achieve supercomputing scale performance of 40 ns/day for all-atom protein systems with over 23 000 atoms. We provide a validation and performance evaluation of the code and run a microsecond-long trajectory for an all-atom molecular system in explicit TIP3P water on a single workstation computer equipped with just 3 GPUs. We believe that microsecond time scale molecular dynamics on cost-effective hardware will have important methodological and scientific implications.