I just started working on some Biophysics research, and I was looking around for a good MD library to use. There is one right now at the university set up in C, with openMC parallelization, but the code is so hacked together at this point that it is hard to tell what is going on.
I do have access to a computing cluster, and several nodes do have Nvidia Tesla GPUs attached. So something that could distribute the load and use CUDA would be a huge help. The actual simulations that I am going to try to run are pretty simple - diffusion of some set of particles, with the twist that there are some other objects that can act between the particles, causing extra non-Brownian forces. I know that this can cause problems in some MD libraries. Right now, a single simulation is run on a node at a time, and then we run the N simulations across all available nodes.
A visualization to go with the simulation would also be incredibly helpful as well, since making movies of the simulations in some cases would be useful in talks, etc.