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Visualization tool for molecular dynamics simulation

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Date Issued:
2010
Summary:
A study of Molecular Dynamics using computational methods and modeling provides the understanding on the interaction of the atoms, properties, structure, and motion and model phenomenon. There are numerous commercial tools available for simulation, analysis and visualization. However any particular tool does not provide all the functionalities. The main objective of this work is the development of the visualization tool customized for our research needs to view the three dimensional orientation of the atom, process the simulation results offline, able to handle large volume of data, ability to display complete frame, atomic trails, and runtime response to the researchers' query with low processing time. This thesis forms the basis for the development of such an in-house tool for analysis and display of simulation results based on Open GL and MFC. Advantages, limitations, capabilities and future aspects are also discussed. The result is the system capable of processing large amount of simulation result data in 11 minutes and query response and display in less than 1 second.
Title: Visualization tool for molecular dynamics simulation.
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Name(s): Garg, Meha.
College of Engineering and Computer Science
Department of Computer and Electrical Engineering and Computer Science
Type of Resource: text
Genre: Electronic Thesis Or Dissertation
Date Issued: 2010
Publisher: Florida Atlantic University
Physical Form: electronic
Extent: ix, 67 p. : ill. (some col.)
Language(s): English
Summary: A study of Molecular Dynamics using computational methods and modeling provides the understanding on the interaction of the atoms, properties, structure, and motion and model phenomenon. There are numerous commercial tools available for simulation, analysis and visualization. However any particular tool does not provide all the functionalities. The main objective of this work is the development of the visualization tool customized for our research needs to view the three dimensional orientation of the atom, process the simulation results offline, able to handle large volume of data, ability to display complete frame, atomic trails, and runtime response to the researchers' query with low processing time. This thesis forms the basis for the development of such an in-house tool for analysis and display of simulation results based on Open GL and MFC. Advantages, limitations, capabilities and future aspects are also discussed. The result is the system capable of processing large amount of simulation result data in 11 minutes and query response and display in less than 1 second.
Identifier: 608683386 (oclc), 1927308 (digitool), FADT1927308 (IID), fau:2948 (fedora)
Note(s): by Meha Garg.
Thesis (M.S.C.S.)--Florida Atlantic University, 2010.
Includes bibliography.
Electronic reproduction. Boca Raton, Fla., 2010. Mode of access: World Wide Web.
Subject(s): Molecular dynamics -- Computer simulation
Condensed matter -- Computer simulation
Intermolecular forces -- Computer simulation
Molecules -- Mathematical models
Persistent Link to This Record: http://purl.flvc.org/FAU/1927308
Use and Reproduction: http://rightsstatements.org/vocab/InC/1.0/
Host Institution: FAU