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The fragment molecular orbital method (FMO) delivers the accuracy and generality of ab initio quantum chemistry. It can be applied to chemical reactions, excited states and other complicated problems. Using the method on the AIST Super Cluster, we have been able to perform the world record all electron calculation of a system containing more than 20,000 atoms. To facilitate its application in the field of bioscience, it was implemented in a general quantum chemistry program GAMESS and is being distributed free of charge. The intra- and intermolecular interaction analysis is a promising tool for drug design and other applications.
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