ACEMD is a production-class bio-molecular dynamics (MD) simulation program designed specifically for GPUs which is able to achieve supercomputing scale performance of 40 nanoseconds /day for all-atom protein systems with over 23,000 atoms.  With GPU technology it has become possible to run a microsecond-long trajectory for an all-atom molecular system in explicit water on a single workstation computer equipped with just 3 GPUs. This performance would have required over 100 CPU cores.  Visit the project website for details.

(M. J. Harvey, G. Giupponi, G. De Fabritiis, ACEMD: Accelerating bio-molecular dynamics in the microsecond time-scale. Link to preprint.)