Development of molecular dynamics solver

Molecular Dynamics simulation is a computer simulation in which particles are allowed to interact for a period of time. It is a specialized discipline of molecular modeling and computer simulation with ergodic hypothesis as the main justification of Molecular Dynamics. In this project, a Molecular D...

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書目詳細資料
主要作者: Koh, Angeline Yan Yan.
其他作者: Ansumali Santosh
格式: Final Year Project
語言:English
出版: 2009
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在線閱讀:http://hdl.handle.net/10356/16460
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機構: Nanyang Technological University
語言: English
實物特徵
總結:Molecular Dynamics simulation is a computer simulation in which particles are allowed to interact for a period of time. It is a specialized discipline of molecular modeling and computer simulation with ergodic hypothesis as the main justification of Molecular Dynamics. In this project, a Molecular Dynamics solver is developed using C program. This solver helps one to gain more insights regarding the properties of many-particle systems, by measuring quantities like energy of system, pressure and radial distribution function. These quantities are compared with literature, so as to determine if the solver is giving the right result. From the results, it is seen that there is a little discrepancy from literature. This difference can be kept to the minimal by running the simulation for longer times and having smaller time steps. With approximately the same result as literature, this Molecular Dynamics solver is developed in its initial stage, more improvements are needed to ensure a well-developed solver.