International Collaboration to Implement Adaptive QM/MM MD Simulation Capabilities in AMBER

国际合作在 AMBER 中实施自适应 QM/MM MD 仿真功能

• 批准号: 1148358
• 负责人: Ross Walker
• 金额: $ 1.33万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-10-01 至 2012-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1148358&HistoricalAwards=false
• 关键词: International; Collaboration; Implement; Adaptive; QM

This award will enable an international collaboration for software development in computational chemistry between San Diego Supercomputer Center and University of California San Diego in the US and University of Cambridge and University of Edinburgh in the United Kingdom. This international collaboration arose from a joint NSF/EPSRC workshop on Software Development for Grand Challenges in the Chemical Sciences held in Oxford, United Kingdom in June 2011. This award will provide travel for students, postdocs and software developers between the involved sites as well as project planning meetings. The project will develop adaptive Quantum Mechanical/Molecular Mechanical (QM/MM) simulation capabilities and incorporate them into the molecular dynamics software package AMBER. Outcomes of this award will include software for computational chemistry and improved international collaboration in support of sustainable software for science and engineering.

该奖项将使圣地亚哥超级计算机中心和美国加州圣地亚哥大学以及英国剑桥大学和爱丁堡大学之间的计算化学软件开发国际合作成为可能。这一国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于化学科学重大挑战的软件开发联合研讨会。该奖项将为学生，博士后和软件开发人员提供相关网站之间的旅行以及项目规划会议。 该项目将开发自适应量子力学/分子力学（QM/MM）模拟能力，并将其纳入分子动力学软件包AMBER。该奖项的成果将包括计算化学软件和改进的国际合作，以支持可持续的科学和工程软件。