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

该奖项将促成美国圣地亚哥超级计算机中心和加州大学圣地亚哥分校以及英国剑桥大学和爱丁堡大学之间在计算化学软件开发方面的国际合作。这项国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于化学科学中重大挑战的软件开发的联合研讨会。该奖项将为学生、博士后和软件开发人员提供相关地点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中。该奖项的成果将包括用于计算化学的软件和改善国际合作，以支持科学和工程的可持续软件。

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.