Abstract The (py)LIon package is a set of tools to simulate the classical trajectories of ensembles of ions in electrodynamic traps. Molecular dynamics simulations are performed using LAMMPS, an efficient and feature-rich program. (py)LIon has been validated by comparison with the analytic theory describing ion trap dynamics. Notable features include GPU-accelerated force calculations, and treating collections of ions as rigid bodies to enable investigations of the rotational dynamics of large, mesoscopic charged particles. Programme summary Program Title: (py)LIon Program Files doi: http://dx.doi.org/10.17632/ywwd9nnxjh.1 Licencing provisions: MIT Programming language: Matlab, Python Subprograms used: LAMMPS Nature of problem: Simulating the dynamics of ions and mesoscopic charged particles confined in an electrodynamic trap using molecular dynamics methods Solution method: Provide a tested, feature-rich API to configure molecular dynamics calculations in LAMMPS Unusual features: (py)LIon can treat collections of ions as rigid bodies to simulate larger objects confined in electrodynamic traps. GPU acceleration is provided through the LAMMPS package.

中文翻译：

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(py)LIon：用于模拟俘获离子轨迹的包

摘要 (py)LIon 包是一组用于模拟电动势阱中离子系综经典轨迹的工具。分子动力学模拟是使用 LAMMPS 进行的，这是一种高效且功能丰富的程序。(py)LIon 已通过与描述离子阱动力学的分析理论进行比较而得到验证。值得注意的功能包括 GPU 加速的力计算，以及将离子集合视为刚体，以研究大型介观带电粒子的旋转动力学。程序摘要 程序名称：(py)LIon 程序文件 doi：http://dx.doi.org/10.17632/ywwd9nnxjh.1 许可条款：MIT 编程语言：Matlab、Python 使用的子程序：LAMMPS 问题性质：使用分子动力学方法模拟限制在电动陷阱中的离子和介观带电粒子的动力学 解决方法：提供经过测试的、功能丰富的 API 来配置 LAMMPS 中的分子动力学计算 不寻常的功能：(py)LIon 可以将离子集合视为刚性体来模拟限制在电动陷阱中的较大物体。GPU 加速是通过 LAMMPS 包提供的。