MSE-4394: Introduction to Molecular Dynamics Simulation

Description: Background of 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). Implementation of algorithms into codes. 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 molecular dynamics simulation package, LAMMPS. Prior knowledge of a programming language such as Fortran, C, C++, Matlab, Mathematica, Python, Java is highly recommended. Pre: Junior standing.

Pathways: N/A

Course Hours: 3 credits

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Crosslist: N/A

Repeatability: N/A