MRI: Acquisition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY)

MRI：为本科计算化学分子教育和研究联盟 (MERCURY) 采购高性能计算机

• 批准号: 1229354
• 负责人: George Shields
• 金额: $ 20万
• 依托单位: Bucknell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-01 至 2015-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1229354&HistoricalAwards=false
• 关键词: MRI; Acquisition; Performance; Computers; Molecular

With this award from the Major Research Instrumentation Program, Professor George Shields from Bucknell University and collaborators from a variety of primarily undergraduate institutions that include Maria Gomez (Mount Holyoke), Carol Parish (U of Richmond), George Shields (Hamilton), Marc Zimmer (Connecticut), Maria Nagan (Truman State), Tricia Shepherd (Westminster), Mauricio Cafiero (Rhodes), Kelling Donald (Richmond), Becky Eggimann (Wheaton), Daqing Gao (Central State), Clifford Padgett (Armstrong Atlantic State U), Eric Patterson (Truman State), Adam Van Wynsberghe (Hamilton), Kelly Anderson (Roanoke College), Sudeep Bhattacharyay (U. Wisconsin-Eau Clare), Jim Phillips (U. Wisconsin-Eau Clare), and Aimee Tomlinson (North Georgia College) will acquire a computer cluster with an estimated 8 teraFLOPS of processing power and 14 terabytes of additional disk space. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as materials science, biochemistry, clusters, and physical organic chemistry.Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at several institutions training them in computational chemistry methodology with a modern computer system. Besides the home institution there will be participation of students and faculty from a Molecular Education and Research Consortium in Undergraduate computational chemistRY commonly denominated as MERCURY.

巴克内尔大学的 George Shields 教授以及来自各种主要本科院校的合作者获得了重大研究仪器计划的这一奖项，其中包括 Maria Gomez（曼荷莲大学）、Carol Parish（里士满大学）、George Shields（汉密尔顿）、Marc Zimmer（康涅狄格州）、Maria Nagan（杜鲁门州立大学）、Tricia Shepherd（威斯敏斯特大学）、Mauricio Cafiero （罗兹）、Kelling Donald（里士满）、Becky Eggimann（惠顿）、高大庆（中央州立大学）、Clifford Padgett（阿姆斯特朗大西洋州立大学）、Eric Patterson（杜鲁门州立大学）、Adam Van Wynsberghe（汉密尔顿）、Kelly Anderson（罗阿诺克学院）、Sudeep Bhattacharyay（威斯康星大学欧克莱尔分校）、Jim Phillips（威斯康星大学欧克莱尔分校）、Jim Phillips（威斯康星州立大学） Wisconsin-Eau Clare）和 Aimee Tomlinson（北佐治亚学院）将购买一个计算机集群，估计具有 8 teraFLOPS 的处理能力和 14 TB 的额外磁盘空间。该提案旨在加强各级的研究培训和教育，特别是在材料科学、生物化学、集群和物理有机化学等领域。化学家和生物化学家使用计算机系统和计算机集群，利用理论模型和程序研究化学物质和材料的反应和性质。计算机计算通常与实验数据一起用于建模和更好地理解许多类型的复杂化学和生物现象。它们还用于预测结果和指导实验。该资源将用于多个机构的本科生和教师的研究和课程作业，对他们进行现代计算机系统的计算化学方法培训。除了本校之外，本科计算化学（通常称为 MERCURY）的分子教育和研究联盟的学生和教师也将参与其中。