Acquisition of a Linux Cluster for the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY)

为本科生计算化学分子教育和研究联盟 (MERCURY) 收购 Linux 集群

• 批准号: 0521063
• 负责人: George Shields
• 金额: $ 10万
• 依托单位: Hamilton College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-09-01 至 2008-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0521063&HistoricalAwards=false
• 关键词: Acquisition; Linux; Cluster; Molecular; Education

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at Hamilton College will acquire a Linux cluster. This equipment will be shared by faculty in the MERCURY (Molecular Education and Research Consortium in Undergraduate computational chemistRY) consortium, comprising Hamilton College, Mount Holyoke, Hobart and William Smith, Connecticut, Truman State, Westminster, University of Rhode Island and the College of Wooster. Examples of systems identified for theoretical treatment include large biomolecular, bioinorganic and inorganic structures as well as studies on solvation dynamics relative to confined frameworks. Methodologies to be employed include high-level ab initio, DFT, molecular dynamics and Monte Carlo simulations.A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a wide number of areas, including biochemistry and materials science.

在主要研究仪器（MRI）项目的支持下，汉密尔顿学院化学系将获得一个Linux集群。该设备将由水星（本科生计算化学分子教育和研究联盟）联盟的教师共享，该联盟包括汉密尔顿学院、霍利奥克山学院、霍巴特和威廉史密斯学院、康涅狄格州、杜鲁门州立大学、威斯敏斯特大学、罗德岛大学和伍斯特学院。确定用于理论处理的系统示例包括大型生物分子，生物无机和无机结构以及相对于受限框架的溶剂化动力学研究。将采用的方法包括高级从头算、DFT、分子动力学和蒙特卡罗模拟。一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持最先进的并行处理应用的研究。这些研究将对包括生物化学和材料科学在内的许多领域产生重大影响。