Molecular Dynamics Simulations with Python/MATLAB – Training Services

Molecular Dynamics Simulations with Python/MATLAB – Training Services provides hands-on training in modeling and analyzing atomic and molecular interactions using computational techniques. The course covers fundamental principles of molecular dynamics, including force fields, potential energy functions, and numerical integration of Newton’s equations of motion. Participants will learn how to simulate simple atomic systems, biomolecules, and condensed matter systems, while exploring thermodynamic and structural properties. Using Python and MATLAB, the training emphasizes algorithms such as Verlet and velocity-Verlet integration, ensemble averaging, and energy minimization methods. Visualization of particle trajectories, radial distribution functions, and system evolution are integrated throughout. By the end, participants will be able to design and run molecular dynamics simulations to investigate physical and chemical behavior at the atomic scale.