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Materials Science and Engineering
Electronic Theses and Dissertations
Daniel Felix Ritchie School of Engineering and Computer Science
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New Open Source Software For Building Molecular Dynamics Systems, Bruce Michael Allen
New Open Source Software For Building Molecular Dynamics Systems, Bruce Michael Allen
Electronic Theses and Dissertations
The context of this work is the development of open source software to support researchers to quickly build systems of molecules for molecular dynamics (MD) simulations. The goal is achieved through the integration of three open source programs by judicious modifications and creation of new source code, which allows the creation of molecular models, MD cells and the LAMMPS geometry input files. The software changes work together supporting an easy and intuitive process for simulation system creation. Creation of multiple MD cells for research simulations becomes quicker and provides needed standardization to the simulation process. The researcher can select from …