# (py)LIon: a package for simulating trapped ion trajectories

## TL;DR

The (py)LIon package provides a comprehensive toolset for simulating ion trajectories in traps, integrating molecular dynamics with GPU acceleration and rigid body modeling for large particles.

## Contribution

It introduces a new software package that combines classical ion trajectory simulation with advanced features like GPU acceleration and rigid body dynamics.

## Key findings

- Validated against analytic ion trap theory
- Supports large ion collections as rigid bodies
- Enables efficient simulations with GPU acceleration

## 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.