Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator

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 il...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical information and modeling 2016-01, Vol.56 (1), p.260-268
Main Authors: Dequidt, Alain, Devémy, Julien, Pádua, Agílio A. H
Format: Article
Language:English
Subjects:
Chemical Sciences
Computer simulation
Information Storage and Retrieval
Molecular Conformation
Molecular Dynamics Simulation
Oscillators
Pressure
Simulators
Software
Temperature
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.5b00612