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arXiv · 2103.16944

A concise introduction to molecular dynamics simulation: theory and programming

Ashkan Shekaari·Mahmoud Jafari
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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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Ashkan Shekaari, Mahmoud Jafari. 2021-03-31. A concise introduction to molecular dynamics simulation: theory and programming. https://arxiv.org/abs/2103.16944

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