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Molecular dynamics simulations: from gas phase to proteins and materials

Instructor: Irina Paci

Content: The module will focus on learning how to use molecular dynamics packages for complex systems - proteins, materials and interfaces. An introduction of the method's theoretical background will be presented. The benefits and pitfalls of the method will be discussed, with reference to current literature where MD is used or force fields are developed. On the practical side, students will learn a few unix commands to be able to function in a normal supercomputing environment, and will put together and run an MD research project. No previous experience required.

Delivery: Eight 90-minute meetings. Four lectures including literature debates, and four practical application meetings, focused on completing a final project.

Assessment: A final report on an individual research project.