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Designed a MATLAB script to conduct the classical molecular dynamics simulation. Computed kinetic/potential energies, diffusion coefficient, trajectories of particles in a 3D box based on Van der Waals interaction, Periodic Boundary Condition, and Verlet integrator. Video Demo at

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MATLAB-Molecular-Dynamics-Simulation

Manual_XiaoquanSun.pdf explains the algorithm of this script. The input data and output files are explained in detail. Video Demo at https://goo.gl/txjj3a

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Designed a MATLAB script to conduct the classical molecular dynamics simulation. Computed kinetic/potential energies, diffusion coefficient, trajectories of particles in a 3D box based on Van der Waals interaction, Periodic Boundary Condition, and Verlet integrator. Video Demo at

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