As someone who began their scientific career in the 90's I have grown up with PME and seen it's use broaden in Molecular Dynamics Simulations and even survive increases in simulation complexity and many orders of magnitude increase in simulation time. My own experiences with PME have been in adapting it for QM/MM MD simulations and extending routine simulation lengths into the microsecond through the use of GPUs. This talk will provide some perspectives on my own experiences with PME in MD simulations and details of the implementation and use of PME in semi-empirical QM/MM MD and classical MD on graphics processing units.

Tales from a member of the PME generation: From QM/MM to GPUs

246th National Meeting (2013)

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