Talk on Scalability of Path Sampling Simulations

I was asked to contribute a talk at the E-CAM Extreme Scale State of the Art Workshop, held in Barcelona in July 2017. I spoke about the in-progress Gromacs engine for OpenPathSampling, showing that the overhead added by OPS is negligible compared to the cost of the dynamics. I also gave some discussion on the general problems of scalability in path sampling simulations.

Note: Slides don't work very well in mobile browsers (at least, not yet!)