In this repository, I've crafted a simple molecular dynamics code in Julia that simulate a Lennard-Jones interacting atoms at room temperature. This project represented a valuable chance for me to delve deeper into this high-level but fast programming language, and by sharing I hope it proves to be beneficial for you as well.
The md.jl file within the examples directory demonstrates the simulation of 100 Helium atoms within the simulation box.
To execute this example, please utilize the following command:
$ julia md.jl
Molecular Dynamics in Julia
===========================
Potential: Lennard-Jones
Precision: Float64
Number of atoms: 100
Temperature: 300.0
Integration: NVT
0 t[ps]:0.00000 Temp[K]:298.0642697858 Etot[Ha]:0.1414726142 Epot[Ha]:-0.0001143922 Pres[kb]:0.1905196184
100 t[ps]:0.05000 Temp[K]:162.5451267265 Etot[Ha]:0.0771101440 Epot[Ha]:-0.0001023240 Pres[kb]:0.1039384608
200 t[ps]:0.10000 Temp[K]:351.5004051327 Etot[Ha]:0.1668776566 Epot[Ha]:-0.0000926755 Pres[kb]:0.2246785962
300 t[ps]:0.15000 Temp[K]:398.1503094939 Etot[Ha]:0.1890531454 Epot[Ha]:-0.0000769052 Pres[kb]:0.2544489953
400 t[ps]:0.20000 Temp[K]:306.6724819343 Etot[Ha]:0.1456073578 Epot[Ha]:-0.0000687365 Pres[kb]:0.1959680985
500 t[ps]:0.25000 Temp[K]:315.3815996065 Etot[Ha]:0.1497436227 Epot[Ha]:-0.0000694917 Pres[kb]:0.2015429553
600 t[ps]:0.30000 Temp[K]:296.7910968391 Etot[Ha]:0.1409128136 Epot[Ha]:-0.0000694080 Pres[kb]:0.1896902351
700 t[ps]:0.35000 Temp[K]:305.4121319993 Etot[Ha]:0.1450084830 Epot[Ha]:-0.0000689176 Pres[kb]:0.1952454235
800 t[ps]:0.40000 Temp[K]:273.6631686965 Etot[Ha]:0.1299249339 Epot[Ha]:-0.0000710191 Pres[kb]:0.1749121103
900 t[ps]:0.45000 Temp[K]:294.5114240205 Etot[Ha]:0.1398254889 Epot[Ha]:-0.0000738386 Pres[kb]:0.1881603751
1000 t[ps]:0.50000 Temp[K]:318.0675487984 Etot[Ha]:0.1510167955 Epot[Ha]:-0.0000722032 Pres[kb]:0.2032178801