Here, a Lennard Jones fluid is simulated in a microcanonical ensemle which has a constant number of molecules (N), volume (V) and energy (E).
The molecular configuation of the molecules in first initilialized. The, the molecular velocitites and molecular forces are initilalized. To keep the molecules within the box, periodic boundary condition (PBC) is applied.
During the simulation, the molecules interact with each other in molecular dynamics by the application of Velocity Verlet algorithm.