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