GPU-enabled simulation of fully atomistic macromolecular systems is rapidly gaining momentum, enabled by massive parallelism and the parallelizability of various components of the underlying algorithms and methodologies. Here, we consider key aspects required for obtaining realistic macromolecular systems specifically adapted to GPUs; these aspects include realistic mathematical models and valid simulations.
Published in:
Computing in Science & Engineering
(Volume:15
,
Issue:
1
)
Date of Publication: Jan.-Feb. 2013