Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator. - Archive ouverte HAL
Article Dans Une Revue Journal of Chemical Information and Modeling Année : 2016

Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator.

Alain Dequidt
Julien Devémy
Agílio A. H. Pádua

Résumé

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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Chimie
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Dates et versions

hal-01334815 , version 1 (21-06-2016)

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Citer

Alain Dequidt, Julien Devémy, Agílio A. H. Pádua. Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator.. Journal of Chemical Information and Modeling, 2016, 56, pp.260-268. ⟨10.1021/acs.jcim.5b00612⟩. ⟨hal-01334815⟩
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