furst/SimpleMD
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

README updates

Browse source
This commit is contained in:
Eric 2026-01-07 16:40:10 -05:00
commit 43d4f423ce
1 changed files with 4 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

6
README.md
View file

@ -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.