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

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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.