Introduction to molecular dynamics

Xiantao Li, Penn State University

I will discuss some computational aspects in molecular dynamics simulations: including modeling of atomic interaction, time integration, averaging, isothermal simulations (thermostating) and boundary conditions. Ref. [1] D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, second edition. [2] X. Li and W. E, Boundary conditions for molecular dynamics simulations of solids at low temperature, Comm. Com. Phys., 1 (2006), 136--176. .