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Molecular Dynamics

This page will introduce molecular dynamics as a framework for propagating the time evolution of atoms using classical or quantum-informed forces. It will eventually connect statistical mechanics, numerical integration, force-field and ab initio models, and practical simulation workflows used in chemistry and materials science.

Planned Scope

This chapter should eventually explain:

  • how Newtonian equations of motion are integrated in practice
  • how ensembles, thermostats, and barostats connect dynamics to thermodynamics
  • how classical molecular dynamics differs from ab initio molecular dynamics
  • how trajectories are equilibrated, analyzed, and validated
  • where molecular dynamics succeeds and where its approximations break down

Status

This page is currently a placeholder so the theory navigation is complete. A full chapter outline and the first completed section can be added next.