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.

获得这一奖项的是来自巴克内尔大学的乔治·希尔兹教授和来自各种主要本科生机构的合作者，这些机构包括玛丽亚·戈麦斯(芒特霍利奥克大学)、卡罗尔·帕里什(里士满大学)、乔治·希尔兹(汉密尔顿大学)、马克·齐默(康涅狄格州)、玛丽亚·纳根(杜鲁门州立大学)、特里西亚·谢泼德(威斯敏斯特)、毛里西奥·卡菲罗(罗兹)、凯林·唐纳德(里士满)、贝基·埃吉曼(惠顿)、高大庆(中部州立大学)、克利福德·帕吉特(阿姆斯特朗大西洋州立大学)、埃里克·范·帕特森(杜鲁门州立大学)、温伯格赫(汉密尔顿大学)、凯利·安德森(罗阿诺学院)、贝基·埃吉曼(惠顿)、高大庆(中部州立)、克利福德·帕吉特(阿姆斯特朗大西洋州立大学)、埃里克·范·帕特森(杜鲁门州立大学)、温伯格赫(汉密尔顿)、凯利·安德森(罗阿诺学院)、贝基·埃吉曼(惠顿)、高大庆(中部州立)、克利福德·帕德特(阿姆斯特朗大西洋州立大学)、埃里克·范·帕特森(杜鲁门州立大学)、温伯格赫(汉密尔顿)、凯利·安德森(罗阿诺学院)、贝基·埃吉曼(惠顿)、高大庆(中部州立)、SuDeep Bhattacharyay(威斯康星大学-Eau Clare分校)、Jim Phillips(威斯康星大学-Eau Clare分校)和Aimee Tomlinson(北乔治亚学院)将获得一个计算机集群，估计具有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。这项建议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、簇合物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，通过理论模型和程序来研究化学反应和化学品和材料的性质。计算机计算通常与实验数据一起使用，以模拟和更好地理解许多类型的复杂化学和生物现象。它们也被用来预测结果和指导实验。这些资源将用于几个机构的本科生和教职员工的研究和课程工作，用现代计算机系统对他们进行计算化学方法论培训。除了国内机构，还将有来自分子教育和研究联盟的学生和教职员工参加本科计算化学课程，通常以水星命名。