Cyberinfrastructure and Research Facilities: Tools for Ab Initio Molecular Dynamics and Simulation Analysis

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Todd Martinez of the University of Illinois, and Mark Gordon, Brett Bode, Ricky Kendall, and Masha Sosonkina of Iowa State University are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This project will link state-of-the-art molecular dynamics techniques with electronic structure methods in a publicly available computer code, for use by both experts and non-experts interested in determining chemical reaction mechanisms. A graphical user interface will allow fast simulation setups, and a database-driven analysis tool will couple automated archived results with sophisticated multi-dimensional analysis. The determination of reaction mechanisms is a major activity in chemistry, and is used to explain existing experimental data as well to assess the feasibility of new experiments. Outcomes of this project include publicly available software tools, along with a workshop for dissemination, that will allow for reaction rate estimation, simulation of ultra-fast experiments, enumeration of local minima, and automatic generation of steady-state spectra.