ACEMD has provided a significant boost in performance, even a single GPU card out performs several hundred CPU-cores. With 10 cards we can easily generate microsecond level sampling in a few days.
ACEMD is an admirable molecular dynamics tool that clearly holds its promises.
We recently used ACEMD to solve protein interaction problems based on solution NMR data. Acellera and ACEMD afforded us a straightforward new tool based on its amazing MD engine performance capable to exploit fully the latest GPU hardwares. It can be easily plugged to extra codes for a maximal versatility and no doubts remains on its usefulness for an atomic scale interpretation of biomolecular NMR data and its specific spectroscopic time-scales.
ACEMD is without any doubt a versatile program that exploit the full potential of Molecular Dynamics simulations, using cost-effective hardware solutions, that can be adapted to every Molecular Modeling laboratory needs. We were able to implement personalized code that allowed us to investigate ligand-receptor recognition pathway in a reduced time-scale and to investigate ligand-receptor interactions at the atomistic level thus facilitating the development of drug candidates with more favorable pharmacodynamic profiles.
My impression is good since the beginning, in a workstation with 4 GPUs we have the power of a small supercomputer.
The combination between ACEMD and a single GTX-780 helped us to understand discrete events happening between two metastable intermediates. The combination of MD simulations and experimental data was key to achieve our goal to understand the conformational changes to allow the entrance of the substrates within the transporter.