分子动力学可视化建模方法研究  

Research on Visualization Modeling of Molecular Dynamics

作　　者：程义林 黄志刚[1] 曹晋 

机构地区：[1]广东工业大学机电工程学院,广东广州510006

出　　处：《机电工程技术》2017年第9期1-5,共5页Mechanical & Electrical Engineering Technology

基　　金：国家自然科学基金(编号:11172072);广东省高等学校高层次人才项目(编号:2013.246.109)

摘　　要：研究了分子动力学仿真中的可视化建模技术,通过使用开源几何内核Open CASCADE类库,运用其具有布尔操作、可视化系统和与Visual C++的结合等特征,进行几何模型的建模,后对所生成模型进行分子动力学离散操作并定义其边界条件、初始条件等分子动力学仿真前处理过程,与开源分子动力学计算软件LAMPPS联合使用模拟纳米切削模型,取得了可信的计算结果,有效地解决了分子动力学仿真前处理建模繁琐的问题。The visual modeling technology in the molecular dynamics simulation is studied. By using Open CASCADE library of open-source geometric kernel, the Boolean operation, visualization system and the combination of Visual C ＋＋ and Visual C ＋＋ are used to model the geometric model. The model is applied to the molecular dynamics discrete operation and its boundary conditions and initial conditions are defined to be the pretreatment process of the molecular dynamics. By the case studies accompanied with the open source LAMMPS MD simulation package, the effectiveness of the MD modeling system is validated. The present work may contribute to the reducing of complexities lie in the pre-processing of MD simulation.

关 键 词：分子动力学 OPEN CASCADE 前处理 可视化 

分 类 号：TP391.9[自动化与计算机技术—计算机应用技术]