Molecular Dynamics Code

I have been working on some MD - getting the code to run on SMP machines with OpenMP calls. Does anyone have any samples or can point me in the correct direction for CUDA enabled MD. I am just getting started in this and molecular dynamics looks like it can be vectorized.

HOOMD http://www.ameslab.gov/hoomd
Ascalaph Liquid GPU http://www.agilemolecule.com/Ascalaph/Packages.html]

Do you found OpenMP good for this task?

NAMD also: http://www.ks.uiuc.edu/Research/gpu/

P.S. I’m the primary developer for HOOMD and am happy to answer any questions you may have. We’ve also published a paper on our work, it is linked in the about section of the website.

Yes, they are publishing papers about it. But I don’t found software.

Odd, I was 100% certain that the link I posted pointed to a bunch of beta versions you could download to run specific demos. Last time I talked to the developers, they were getting close to have a complete GPU version able to run their big research simulations. I would imagine a release version is not that far off.

Yes, but beta versions to run specific demos is not a software yet.
I am speaking about something that can do a real job already.