A molecular dynamics visualisation framework

Abstract

In education, it is often difficult to explain scientific concepts without visualising them using some medium. An extensible and dynamic visualisation tool that provides a real-time simulation of such phenomenon would be a more suitable approach to teaching these concepts. This dissertation describes a Molecular Dynamics Visualisation Framework, which is a flexible and extensible framework supporting the creation and running of Molecular Dynamics simulations. It also allows tutors to compose simulation scenarios and execute them within an interactive simulation-visualization tool. The proposed system is designed using a multitude of design patterns to increase flexibility, extensibility and maintainability. We have shown the feasibility of the system by implementing a Lennard-Jones based Molecular Dynamics Simulation, allowing the student to view at runtime up to 1000 particles at a frame rate of 25 fps.