EASII:Enhancing accessibility to chemical dynamics simulation with intelligent interface

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Title: EASII:Enhancing accessibility to chemical dynamics simulation with intelligent interface
Author: Baidya, Sailesh
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 .
URI: http : / /hdl .handle .net /2346 /21709
Date: 2008-12

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EASII:Enhancing accessibility to chemical dynamics simulation with intelligent interface. Master's thesis, Texas Tech University. Available electronically from http : / /hdl .handle .net /2346 /21709 .

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