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

Update README.md

Browse source
This commit is contained in:
Eric Furst 2025-05-13 13:06:11 +08:00 • committed by GitHub
commit 8575ba8603
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
1 changed files with 2 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

4
README.md
View file

@ -2,8 +2,8 @@
A molecular dynamics code for a Lennard-Jones system.
The purpose here is to provide a basic molecular dynamics code base 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 here 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.
It 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.
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.