A concise introduction to molecular dynamics simulation: theory and programming

2021/03/31 by Shekaari, Ashkan, Jafari, Mahmoud
#Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2103.16944

Abstract

We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting via the Lennard-Jones pairwise potential, was also written in Python programming language in both top-down and function-based designs.

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