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Basic Molecular Dynamics

  • Li J
Springer Netherlands, (2005), 565-588
DOI: 10.1007/978-1-4020-3286-8_29
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Abstract

A working definition of molecular dynamics (MD) simulation is technique by which one generates the atomic trajectories of a system of N particles by numerical integration of Newton’s equation of motion, for a specific interatomic potential, with certain initial condition (IC) and boundary condition (BC).

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Li, J. (2005). Basic Molecular Dynamics. In Handbook of Materials Modeling (pp. 565–588). Springer Netherlands. https://doi.org/10.1007/978-1-4020-3286-8_29

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