Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator

A Dequidt and J Devemy and AAH Padua, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56, 260-268 (2016).

DOI: 10.1021/acs.jcim.5b00612

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.

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