Molecular Dynamics

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).