用于分子尺度模拟的电子科学与电子矿物项目。
eScience for molecular-scale simulations and the eMinerals project.
作者信息
Salje E K H, Artacho E, Austen K F, Bruin R P, Calleja M, Chappell H F, Chiang G-T, Dove M T, Frame I, Goodwin A L, Kleese van Dam K, Marmier A, Parker S C, Pruneda J M, Todorov I T, Trachenko K, Tyer R P, Walker A M, White T O H
机构信息
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK.
出版信息
Philos Trans A Math Phys Eng Sci. 2009 Mar 13;367(1890):967-85. doi: 10.1098/rsta.2008.0195.
We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.
我们回顾了在eMinerals项目中开展的工作，该项目旨在开发有助于新一代分子尺度模拟工作的电子科学解决方案。技术发展包括计算和数据系统的集成、协作框架的开发以及用于网格作业提交、XML数据表示、信息传递、元数据收集和元数据管理的新型研究者友好型工具。许多不同的科学应用将说明这些工具如何用于大型参数扫描研究，这是一种新兴的研究类型，对于这种研究而言，计算、数据和协作的集成至关重要。
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