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.

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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


We will provide a ready-to-use Singularity image that installs QSimulate-QM, GENESIS, and all of the dependencies. Technical support that compliments the user manual will be provided to ensure that the program runs as intended. Please send us an inquiry for pricing for research groups and shared facilities (such as supercomputer centers) at academic and government institutions.


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