Visualization Tool for Molecular Dynamics Simulation PDF Download
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Author: Meha Garg
Publisher:
ISBN:
Category : Condensed matter
Languages : en
Pages : 134
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Book Description
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.
Author: Meha Garg
Publisher:
ISBN:
Category : Condensed matter
Languages : en
Pages : 134
Get Book Here
Book Description
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.
Author: Xue Kong
Publisher:
ISBN:
Category : Data mining
Languages : en
Pages : 76
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Book Description
Molecular dynamics is a computer simulation technique for expressing the ultimate details of individual particle motions and can be used in many fields, such as chemical physics, materials science, and the modeling of biomolecules. In this thesis, we study visualization and pattern mining in molecular dynamics simulation. The molecular data set has a large number of atoms in each frame and range of frames. The features of the data set include atom ID; frame number; position in x, y, and z plane; charge; and mass. The three main challenges of this thesis are to display a larger number of atoms and range of frames, to visualize this large data set in 3-dimension, and to cluster the abnormally shifting atoms that move with the same pace and direction in different frames. Focusing on these three challenges, there are three contributions of this thesis. First, we design an abnormal pattern mining and visualization framework for molecular dynamics simulation. The proposed framework can visualize the clusters of abnormal shifting atom groups in a three-dimensional space, and show their temporal relationships. Second, we propose a pattern mining method to detect abnormal atom groups which share similar movement and have large variance compared to the majority atoms. We propose a general molecular dynamics simulation tool, which can visualize a large number of atoms, including their movement and temporal relationships, to help domain experts study molecular dynamics simulation results. The main functions for this visualization and pattern mining tool include atom number, cluster visualization, search across different frames, multiple frame range search, frame range switch, and line demonstration for atom motions in different frames. Therefore, this visualization and pattern mining tool can be used in the field of chemical physics, materials science, and the modeling of biomolecules for the molecular dynamic simulation outcomes.
Author: Jack E. Bowie
Publisher: Addison-Wesley Longman
ISBN:
Category : Computers
Languages : en
Pages : 328
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Book Description
This volume covers the main data visualization tools used in the molecular sciences, with each tool covered in a separate chapter. The tools covered include general purpose tools - AVS and Data Explorer and specialized tools - Autodesk's Hyperchem, Cray's Unichem and Biosym's Insight.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 7
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Book Description
Visualization requires high performance computers. In order to use these shared high performance computers located at national centers, the authors need an environment for remote visualization. Remote visualization is a special process that uses computing resources and data that are physically distributed over long distances. In their experimental environment, a parallel raytracer is designed for the rendering task. It allows one to efficiently visualize molecular dynamics simulations represented by three dimensional ball-and-stick models. Different issues encountered in creating their platform are discussed, such as I/O, load balancing, and data distribution.
Author: D. C. Rapaport
Publisher: Cambridge University Press
ISBN: 9780521825689
Category : Science
Languages : en
Pages : 568
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Book Description
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
Author: Wonpyo Lee
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 538
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Book Description
Author: Ratan Kumar V. Mandavilly
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 152
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Book Description
Author: Naif Alharbi
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
Author: Jason Montgomery
Publisher:
ISBN:
Category : Software engineering
Languages : en
Pages : 150
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Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
The objective of this grant was to enable and enhance research and educational capabilities pertaining to analysis and visualization of computer-based simulations of materials systems, through the acquisition of computer equipment and associated software for processing, analysis, visualization and animation of molecular dynamics simulation.
