Molecular dynamics simulation is widely used in, for example, molecular biology, material engineering, and surface physics to study protein folding, structure defect, and crack propagation. Structures of proteins, working parts of a cell, are believed to determine their functions, the knowledge of which helps understand life and also accelerate drug design. In this chapter, we establish the connection between microscopic motions of atoms and their macroscopic properties. A molecular dynamics example is then provided to simulate release of particles from a compartment (vaporization of a droplet).
KeywordsMolecular Dynamic Macroscopic Property Macroscopic Quantity Ergodic Hypothesis Namics Simulation
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- Two textbooks on molecular dynamics are, J.M. Haile, “Molecular Dynamics Simulations: Elementary Methods”, Wiley, New York (1992)Google Scholar
- D.C. Rapaport, “The Art of Molecular Dynamics Simulation”, Cambridge University Press, Cambridge, England (1995)Google Scholar
- L.E. Reichl, “A Modern Course in Statistical Physics”, University of Texas Press, Austin (1980)Google Scholar