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.

有了这个奖项从主要研究仪器计划，教授乔治希尔兹从巴克内尔大学和合作者从各种主要是本科院校，包括玛丽亚戈麦斯（霍利奥克山），卡罗尔教区（里士满大学），乔治希尔兹（汉密尔顿）（康涅狄格州）（杜鲁门州），特里西娅谢泼德（威斯敏斯特）、毛里西奥·卡菲耶罗（罗兹）、凯林·唐纳德（里士满）、贝基·埃吉曼（惠顿）、大庆高（中央州），克利福德帕吉特（阿姆斯特朗大西洋州立大学），埃里克帕特森（杜鲁门州立大学），亚当货车温斯伯格（汉密尔顿），凯利安德森（罗阿诺克学院），苏迪普巴塔查里亚伊（美国）。威斯康星州奥克莱尔），吉姆菲利普斯（美国。威斯康星州奥克莱尔）和艾米汤姆林森（北格鲁吉亚学院）将获得一个计算机集群，估计有8万亿次浮点运算的处理能力和14万亿字节的额外磁盘空间。该提案旨在加强各级研究培训和教育，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和材料的反应和性质。计算机计算通常沿着实验数据，用于模拟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。该资源将用于研究和课程工作的本科生和教师在几个机构培训他们在计算化学方法与现代计算机系统。除了家庭机构将有学生和教师从分子教育和研究联盟在本科计算化学通常命名为汞的参与。