Classical molecular dynamics (MD) refers to simulations where the equations of motion for atoms are integrated according to Newton's 2nd law, without explicitly accounting for electrons. In contrast, non-classical molecular dynamics, often referred to as Ab initio molecular dynamics (AMD), incorporates the behavior of valence electrons through approximations of Schrödinger equations while still treating nuclei classically. This distinction highlights the fundamental differences in how atomic interactions are modeled in these two approaches.
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