Energies 2013, 6(6), 3072-3081; doi:10.3390/en6063072
Article

Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
Received: 28 March 2013; in revised form: 31 May 2013 / Accepted: 14 June 2013 / Published: 20 June 2013
(This article belongs to the Special Issue Natural Gas Hydrate)
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Abstract: Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of several million particles, on a variety of Blue Gene/L, P and Q platforms. It was found that the newer Blue Gene/Q platform offers attractive performance for massively-parallel simulation.
Keywords: hydrate; Blue Gene; molecular dynamics

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MDPI and ACS Style

English, N.J. Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms. Energies 2013, 6, 3072-3081.

AMA Style

English NJ. Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms. Energies. 2013; 6(6):3072-3081.

Chicago/Turabian Style

English, Niall J. 2013. "Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms." Energies 6, no. 6: 3072-3081.

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