ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale.

  title={ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale.},
  author={Matthew J. Harvey and G. Giupponi and Gianni De Fabritiis},
  journal={Journal of chemical theory and computation},
  volume={5 6},
The high arithmetic performance and intrinsic parallelism of recent graphical processing units (GPUs) can offer a technological edge for molecular dynamics simulations. ACEMD is a production-class biomolecular dynamics (MD) engine supporting CHARMM and AMBER force fields. Designed specifically for GPUs it is able to achieve supercomputing scale performance of 40 ns/day for all-atom protein systems with over 23 000 atoms. We provide a validation and performance evaluation of the code and run a… CONTINUE READING

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