Academic License for Revolutionary QM/MM Simulation Software

QM/MM Simulations — reenvisioned

Imagine how your research would be impacted if you can run a few nano-seconds of QM/MM DFTB dynamics each day on your workstation? What if it is possible to perform a few tens of pico-seconds per day of QM/MM hybrid DFT dynamics for ground and excited states using a sensible basis set on your computer cluster? That future is here today. We are proud to accelerate scientific research by providing the QSimulate-QM software as an engine for the GENESIS molecular dynamics package (LGPLv3) developed by the Sugita group at RIKEN. The combined QSimulate-QM/GENESIS program features unprecedented efficiency, allowing for long-time dynamics and large-scale structure optimization using quantum mechanics.

Trusted by Top Scientists

Academic research groups have been independently testing and benchmarking QSimulate-QM/GENESIS. Below are the benchmark results from a recent publication by Dr. Yagi and co-workers.

Original article: Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations