diff --git a/README.md b/README.md index 713b39d..26bc2df 100644 --- a/README.md +++ b/README.md @@ -2,8 +2,10 @@ 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 honors section. Students use it explore the basic concepts of molecular simulations and molecular processes in thermodynamics. +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. -It is not a high performance simulation. Those seeking modern simulation tools should use LAMMPS or other powerful packages. +*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.