Molecular Dynamics Simulations And Applications


  • Intro to Simulation
    • Monte Carlo
    • Molecular Dynamics
  • MD Implementations
    • Equations
    • Algorithms
    • Restrictions
  • Applications


  • Simulations serve as a bridge between microscopic and macroscopic theory and experiment.
  • Predictions are restricted by computer budget and approximations
  • Possible to carry out simulations that are difficult or impossible in experimental settings
    • high temperatures or pressures
  • Molecular Dynamics (MD) and Monte Carlo are the two main simulation techniques
  • Hybrids of the two techniques are also widely employed
  • Main focus of this presentation will be on MD simulations
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