Cyberinfrastructure for an online animation of high performance chemical dynamics simulations

Chemical dynamics simulation is an effective means to study atomic level motions of molecules, collections of molecules, liquids, surfaces, interfaces of materials, and chemical reactions. To make chemical dynamics simulations globally accessible to a broad range of users, recently a cyberinfrastructure was developed that provides an online portal to VENUS, a popular chemical dynamics simulation program package, to allow people to submit simulation jobs that will be executed on the web server machine. To improve its quality of service, this research further developed the cyberinfrastructure by dispatching the submitted simulations jobs from the web server machine onto a cluster of workstations, and by adding an animation tool, which is optimized for animating the simulation results. The separation of the server machine from the simulation-running machine improves the service quality by increasing the capacity to serve more requests simultaneously with a reduced web response time, and allows the execution of large scale, time-consuming simulation jobs on the powerful workstation cluster. With the addition of an animation tool, the cyberinfrastructure automatically converts, upon the selection of the user, some simulation results into animation that can be viewed on usual web browsers without requiring an installation of any special software on the user computer. Since animation is essential for understanding the results of chemical dynamics simulations, this animation capacity provides a better way for understanding the simulation details of the chemical dynamics.