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: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_29
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DOI: https://doi.org/10.1007/978-1-4020-3286-8_29
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