"Molecular Dynamics: Probability and Uncertainty"
Friday, Nov 22, 2024
Abstract:
Molecular dynamics has been around for over 60 years. It is used in all scientific domains, from physics and chemistry, through materials to life sciences and medicine. Nothwithstanding its widespread applications, the enormous quantity of supercomputing cycles expended on it and the vast number of publications which feature it, in its conventional form of use classical molecular dynamics suffers numerous limitations, the central one of which is its lack of reproducibility. This raises fundamental questions over its scientific credibility alongside practical issues concerning why it does not deliver actionable predictions. In this talk, I will present a conceptually distinct interpretation of molecular dynamics from that which is available in textbooks, lectures and scientific papers, one based on its chaotic nature, its relationship with ergodic theory and with thermodynamics. While transforming the theoretical underpinning of molecular dynamics, this reconceptualisation also provides an immediate and practical route for making rapid, accurate and reliable predictions based on a suitably modified version of the method.
[For information: My book, with the same title as this lecture and written with Dr S Wan, will be published by Oxford University Press in 2025.]
