MSE-5394: Advanced Molecular Dynamics Simulation

Description: Advanced molecular dynamics simulation method. Fundamental molecular dynamics principles, algorithms and components (atomic structure, periodic boundary conditions, interatomic potentials, equations of motion of atoms, statistical ensembles, integration of equations of motion). Numerical integration of equations of motion. Simulations of the time evolution of atoms, particles, or molecules under static or varying thermodynamic conditions and external loads. Connection between atom trajectories and evolution of the physical property of the simulation system with statistical mechanics principles. Hands-on case studies using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics simulation package. Analysis and interpretation of simulation results. Prior knowledge of a programming language such as Fortran, C, C++, Matlab, Mathematica, Python, Java is highly recommended. Pre: Graduate standing.

Pathways: N/A

Course Hours: 3 credits

Corequisites: N/A

Crosslist: N/A

Repeatability: N/A