(py)LIon: A package for simulating trapped ion trajectories
Authors: Bentine E., Foot CJ., Trypogeorgos D.
Autors Affiliation: Univ Oxford, Dept Phys, Clarendon Lab, Pk Rd, Oxford OX1 3PU, England; Univ Trento, INO CNR BEC Ctr, I-38123 Povo, Italy; Univ Trento, Dipartimento Fis, I-38123 Povo, Italy
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.
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 gpu package. (C) 2020 Elsevier B.V. All rights reserved.
Journal/Review: COMPUTER PHYSICS COMMUNICATIONS
Volume: 253 Pages from: 107187-1 to: 107187-9
KeyWords: LAMMPS; Ion traps; Molecular dynamicsDOI: 10.1016/j.cpc.2020.107187Citations: 3data from “WEB OF SCIENCE” (of Thomson Reuters) are update at: 2022-01-16References taken from IsiWeb of Knowledge: (subscribers only)Connecting to view paper tab on IsiWeb: Click hereConnecting to view citations from IsiWeb: Click here