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SDSC > User Support > Strategic Applications Collaborations (SAC) > SAC: Current Collaborations: QM/MM

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QM/MM Molecular Dynamics

Adrian Roitberg, University of Florida; Dave Case, The Scripps Research Institute

This SAC aims to accelerate semi-empirical and DFTB QM/MM techniques that were recently added to the AMBER molecular dynamics code in order to enable nano-second long or greater QM/MM molecular dynamics simulations to be run. This involves the development of shared memory and distributed matrix diagonalization routines that are optimized for the small matrices found in semi-empirical QM/MM calculations. This SAC effort also looks to enable explicit solvent QM/MM calculations to be run on proteins with a pure QM solute. This will allow investigations of protein reactivity and protein folding without the need for boundary approximations that plague current QM/MM approaches. Ultimately this work will benefit the thousands of scientists that use the AMBER software.


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