[gmx-developers] Using graphics coprocessors for MD

[Lieven Buts]

I recently came across a discussion about the use of the ever more powerful 
graphics processors (GPU's) on modern video boards as general-purpose 
coprocessors. There are at least two projects considering the possibilities:

BrookGPU:
http://graphics.stanford.edu/projects/brookgpu/index.html

GPGPU (general purpose GPU):
http://www.gpgpu.org/

The latter site presents a number of implemented algorithms, including 2D FFT.

I was just wondering if any of this could be useful in the context of 
molecular dynamics. I would imagine there have to be some opportunities, but 
there are undoubtedly many practical obstacles to really useful applications.

-- 
Lieven Buts
Department of Ultrastructure
Vrije Universiteit Brussel