论文标题
用于分子动力学模拟的交互式聚合物构建工具包：聚合物
An Interactive Polymer Building Toolkit for Molecular Dynamics Simulations: PolyMAPS
论文作者
论文摘要
聚合物是一个开源库，可帮助研究人员初始化LAMMPS分子动力学模拟。它通过将准备，启动，可视化和分析组合到单个jupyter笔记本中来引入集成的工作流程。聚合物使用户可以在用户友好的交互式3D绘图系统中构建小型或聚合物分子，该系统支持LAMMPS数据文件格式的读取和写作系统。因此，多聚合物展示了减少LAMMPS软件新用户的学习困难的潜力。
PolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launching, visualization, and analysis into a single Jupyter notebook. PolyMAPS enables users to build small or polymeric molecules in a user-friendly interactive 3D plotting system that supports reading and writing systems in LAMMPS data file format. Hence, PolyMAPS demonstrates the potential of reducing the learning difficulties of new users of the LAMMPS software.
