title: Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator.
abstract: LAMMPS is a very customizable molecular dynamics simulation software, which can be used to simulate a large diversity of systems. We introduce a new package for simulation of polarizable systems with LAMMPS using thermalized Drude oscillators. The implemented functionalities are described and are illustrated by examples. The implementation was validated by comparing simulation results with published data and using a reference software. Computational performance is also analyzed.
authors.affiliation: Institut de Chimie de Clermont-Ferrand, Université Blaise Pascal, CNRS , 63178 Aubière, France.
authors.forename: Alain
authors.initials: A
authors.lastname: Dequidt
authors.affiliation: Institut de Chimie de Clermont-Ferrand, Université Blaise Pascal, CNRS , 63178 Aubière, France.
authors.forename: Julien
authors.initials: J
authors.lastname: Devémy
authors.affiliation: Institut de Chimie de Clermont-Ferrand, Université Blaise Pascal, CNRS , 63178 Aubière, France.|Department of Chemical Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors.forename: Agílio A H
authors.initials: AA
authors.lastname: Pádua
mesh_terms: D016247:Information Storage and Retrieval; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011312:Pressure; D013696:Temperature