The impact of HPC on molecular simulations over the past ten years: Confessions of a reborn researcher

In a past (recent) life I was the director of an HPC centre that saw growth in its HPC capacity of over 50,000 times in ten years. This increase in computer power has had a significant impact on the field of molecular mechanics and the kinds of simulations that can now be routinely undertaken. In this presentation, I will:

  • Highlight these advances in simulation techniques,
  • Demonstrate how the degree of parallelism in simulations is the primary determiner of what can be achieved for a given system,
  • Show how the post-processing of computed data has become a major activity in computational chemistry and consequently the need to be able to program in scripting languages
  • Provide some observations from my time as both a research infrastructure provider and a researcher

eResearch NZ 2013 session type: 


Submitted by Nick Jones on