Molecular Dynamic Simulation of Benzene Gas

In this assignment, the benzene gas molecule's molecular dynamic simulation was carried out initially at 500K. The atomic simulation environment (ASE) package in Google Colab notebook, which uses Python coding, was used to simulate the gas molecule. The objective of this assignment is to use a linear regression function to calculate the diffusion coefficient (D) of benzene gas at 500K after determining the size of atomic displacements and the total time elapsed from the simulation's output.