11 lines
995 B
Markdown
11 lines
995 B
Markdown
# SimpleMD
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A molecular dynamics code for a Lennard-Jones system.
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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.
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*SimpleMD* is not a high performance simulation. Those seeking modern simulation tools should use LAMMPS or other powerful packages.
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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.
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Also included here is a Jupyter notebook for calculating the Maxwell-Boltzmann distribution. Students can use simulation results to compare with the distribution.
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