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Welcome to the TransRot wiki! In this space we will share case studies, explanations of how to add atoms or molecules to a custom database, links to articles or presentations showing applications of TransRot, animations, and so on.

The World's Smallest Ice Cube - YouTube video

For starters, the image and animation above show a TransRot simulated annealing optimization of the (H2O)8 nanoparticle using the TIP3P interaction potential. A number of interesting intermediate structures are observed in the video, which is provided by the Topper group at Cooper Union (http://engfac.cooper.edu/~topper).

The final cubic structure is well-known in the literature. A similar structure is obtained using the TIP4P potential; see here. -- RQT