EASII:Enhancing accessibility to chemical dynamics simulation with intelligent interface

Abstract

Computer simulation of chemical dynamics helps understand properties of atom ensembles in terms of their structures and the microscopic interactions, and it is an important investigation approach widely used in scientific and engineering investigations. Efficient and effective use of chemical dynamics simulation software usually requires familiarity and experiences of the software and the hardware system the software runs on. Recently a cyber-infrastructure for chemical dynamics simulations, Chemical Dynamics Software and Simulation System (CDSSIM), was developed that provides online access to simulations based on molecular mechanical models for inter-atomic interactions. There are a large number of dynamics simulations that requires the more accurate quantum mechanics-based models for inter-atomic interactions to capture adequate details of reaction processes. In this paper, we report a further development of CDSSIM that adds the capacity to support online access to quantum mechanics-based dynamics simulations. Since quantum mechanics-based simulations are much more time consuming and also need more input from users to set up conditions for a simulation, our efforts have been focused on addressing these two issues in providing (i) a user-friendly graphic user interface for easier set-up of simulation conditions, and (ii) simulation-condition-based optimization of the simulation environment for better utilization of the computer system for fast simulations as well as for easy convenient user interactions. With these two efforts, many of the essential but sometime boring manipulations are either automated by the CDSSIM system in the background unknown to the user or hidden in the manipulations of visual-appealing graphic objects, resulting in substantial reduction of tedious typing inputs and user interventions, and hence rendering CDSSIM into a more resourceful, effective, yet still user-friendly web interface that, from users’ viewpoint, intelligently upgrades operation simplicity, efficiency, running smoothness of dynamics simulations with easy and worry-free user interactions.