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review
explores how the Graphics Processing Units (GPUs) found in commodity
high-end video cards are increasingly
being used not ..." />
A recent review
explores how the Graphics Processing Units (GPUs) found in commodity
high-end video cards are increasingly
being used not only for interactive molecular graphics,
but also for molecular simulation and analysis.
NAMD and
VMD both support GPU-acceleration
using NVIDIA CUDA, enabling computationally demanding
simulation, visualization and analysis tasks (e.g., of the
electrostatics of Tamiflu binding)
to be run with shorter
turnaround on modestly priced GPU clusters, desktop, and laptop computers.
This affordable computational power is particularly compelling for
interactive modeling, with a
recent report
detailing how interactive molecular dynamics simulations with haptic feedback
are now possible on GPU-accelerated desktop computers.
Three recent book chapters detail the application
of GPU computing techniques to the calculation of
electrostatic potentials,
interactive display of molecular orbitals,
and more general
molecular modeling algorithms.
In August 2010 the Resource held its first
workshop on GPU programming
for molecular modeling
to bring the benefits of GPU computing to a broader range
of molecular modeling tools and magnify the impact of our
GPU computing research.