SimpleMD

A molecular dynamics code for a Lennard-Jones system.

The purpose is to provide a basic molecular dynamics code base (CHEG231MD.py) written in fairly plain Python and standard libraries. The code is used as part of a module on molecular thermodyanmics in the University of Delaware Chemical Engineering Thermodynamics I course's honors section. Students use it explore the basic concepts of molecular simulations and molecular processes in thermodynamics.

SimpleMD is not a high performance simulation. Those seeking modern simulation tools should use LAMMPS or other powerful packages.

See the accompanying manual, Really Simple Molecular Dyanmics with Python for instructions on getting started and exercises to try with the code. MDsim.ipynb is a Jupyter notebook used in the second section of the text.

Also included here is a Jupyter notebook for calculating the Maxwell-Boltzmann distribution. Students can use simulation results to compare with the distribution.