This talk provides an overview of molecular dynamics simulation and its use to study matter at the molecular scale.

The talk is divided into three modules.
The first module provides a layman's introduction to MD simulations.
The second module is a technically detailed description of how to practically carry out an MD simulation. In the third module, the use of data created by an MD simulation to understand properties of matter and comparison with experiments is described.

This talk is a part of the "Short Term Certificate Course on Computational Based Material Science (ONLINE) (CBMS 2021)" organized by the Department of Physics of the Shiromani Gurudwara Prabandhak Committee's Guru Nanak Khalsa Collefe of Arts Science and Commerce, Mumbai under the aegis of RUSA (Rashtriya Ucchatar Shiksha Abhiyan).

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