基于并行分子动力学模拟的自由能景观分析系统

Ipsj Digital Courier Pub Date : 2007-11-15 DOI:10.2197/IPSJDC.3.757

M. Sekijima, J. Doi, S. Honda, T. Noguchi, S. Shimizu, Y. Akiyama

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引用次数: 0

摘要

我们创建了一个基于并行分子动力学(MD)模拟的自由能景观分析系统，该系统适用于IBM Blue Gene/L超级计算机。我们首先概述我们的自由能景观分析系统。接下来我们讨论平行MD是如何为蓝色基因/L调整的。然后我们展示了在Blue Gene/L上运行的一些测试目标的结果，包括它们的效率。最后，提出了本项目未来的扩展方向。

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Free Energy Landscape Analysis System Based on Parallel Molecular Dynamics Simulation

We created a Free Energy Landscape Analysis System based on a parallelized molecular dynamics (MD) simulation adapted for the IBM Blue Gene/L supercomputer. We begin with an outline of our Free Energy Landscape Analysis system. Next we discuss how Parallel MD was tuned for Blue Gene/L. We then show the results for some test targets run on Blue Gene/L, including their efficiency. Finally, we mention some future directions for extension of this project.

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Ipsj Digital Courier

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