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Ab Initio Interactive Molecular Dynamics

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A virtual molecular modeling kit is developed based on GPU-enabled interactive ab initio molecular dynamics (MD). The code uses the TeraChem and VMD programs with a modified IMD interface. Interactive models have a long history in chemical research. The venerable ball and stick model, invented more than a century ago, still plays an important role in shaping our understanding of chemistry. In that same spirit, interactive ab initio calculations represent a new synthesis of intuitive human interfaces with accurate numerical methods. AI-IMD can already be applied to systems containing up to a few dozen atoms at the Hartree?Fock level of theory. As computers and algorithms continue to improve, the scope of on-the-fly calculations will continue to widen.

Related Publications

  • Nathan Luehr, Alex G. B. Jin, and Todd J. Martínez, Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)Journal of Chemical Theory and Computation, 11, 4536-4544, 2015[link]