| 摘 要: 分子动力学作为一种模拟和研究分子运动及其相互作用的计算方法,能够从微观层面研究体系的各种性质,已经被广泛应用于物理化学,生物和材料等多种领域。其中,LAMMPS作为一款开源的分子动力学仿真软件,拥有强大的并行计算能力、集成兼容性和灵活性,因此成为最受欢迎的分子动力学软件之一。然而,LAMMPS缺乏可视化的建模能力和后处理能力,极大的限制了实际应用。因此,开发一款具有LAMMPS求解能力的分子动力学可视化系统,进一步推动分子动力学的应用和发展变得尤为重要。为了实现这一目标,本研究通过结合建模、求解和渲染等多种开源技术,设计研发了一款分子动力学可视化系统。该系统以LAMMPS作为求解器,涵盖了从前处理到后处理的所有模块,成功实现了流程式仿真,并达到了预期的效果。最后,该系统的实现为促进分子动力学方法的发展与应用提供了重要的应用价值和现实意义。 |
| 关键词: 分子动力学 LAMMPS 建模 仿真 |
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| Research and application of molecular dynamics visualization system based on LAMMPS solution |
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ZhouMeijun1, ZhouYongkang2
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1.School of Electromechanical Engineering, Guangdong University of Technology;2.School of Electrical and Information Engineering, Hunan Institute of Engineering
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| Abstract: Molecular dynamics is widely applied in physics, chemistry, biology, geology, materials science and other fields, and involves a lot of application scenarios. It can study various properties of systems from the microscopic level, and has a wide range of application value. LAMMPS, as an open source and free molecular dynamics simulation software, has been widely used in molecular dynamics. However, its lack of visual modeling capabilities and post-processing capabilities has hindered the application and development of molecular dynamics. Therefore, a molecular dynamics visualization system with LAMMPS solution capabilities is urgently needed. To achieve this goal, a molecular dynamics visualization system was designed and developed by combining several open source technologies. The system uses LAMMPS as solver, which covers both pre-processing and post-processing, and realizes flow-type simulation. Then, the modeling ability of the complex model is verified by an example, and the model is simulated and data analyzed by the post-processing function of the system. The realization of the system is conducive to the development and application of molecular dynamics, which has important application value and practical significance. |
| Keywords: Molecular dynamics LAMMPS Modeling Simulation |
