Accelerating Molecular Dynamics Simulations With Configurable Circuits

Molecular Dynamics (MD) is of central importance to com-putational chemistry. Here we show that MD can be imple-mented efficiently on a COTS FPGA board, and that speed-ups from to over a PC implementation can be ob-tained. Although the amount of speed-up depends on the stability required, can be obtained with virtually no detriment, and the upper end of the range is apparently vi-able in many cases. We sketch our FPGA implementations and describe the effects of precision on the trade-off between performance and quality of the MD simulation. 1