While molecular mechanics force fields become increasingly robust each year, many biological phenomena can only be studied meaningfully at an ab initio level. Until quite recently any consideration of doing dynamics at the ab initio level was prohibitively expensive, so as to be completely impractical to reach any kind of time-scale at which chemical phenomena could be deduced. With the development of the Fragment Molecular Orbital method1, its implementation in GAMESS and, crucially, its port to the Blue Gene/P supercomputer, we can now calculate RHF and MP2 gradients for up to 512 water molecules in under one minute. This will allow us to investigate many reactions relevant to biology which have previously been out of reach. We will present results from calculations on water clusters with up to 512 molecules and beyond.1K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayashi, Chem. Phys. Lett., 313, 701 (1999).

Large scale quantum chemistry on the Blue Gene/P

242nd National Meeting (2011)

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