The past 5 years has seen a transformation in the field of molecular simulation. Graphics Processing Units have expanded the timescales we can simulate by almost two orders of magnitude and brought supercomputer performance to the desktop. Advanced sampling methods have taken the accessible time scales even further. Meanwhile improvements in the underlying force fields have boosted the fidelity of such simulations while new methods such as adaptive quantum regions for Multiscale QM/MM approaches are opening new application fields. In this talk we will first highlight the massive improvements in classical MD performance brought on by the GPU revolution and the impact this has had on the field and where the future is heading. We will then cover new technologies for multiscale QM/MM focusing on approaches for adaptively changing the QM region and how these technologies are poised to shape the future of QM/MM MD.

Taking molecular simulation to 11: Tales of classical and QM/MM MD

248th National Meeting (2014)

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