Category:THEORY

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A detailed discussion on the theory and techniques behind the code is contained in Watson et al., J Chem. Soc., Faraday Trans. 1996, 92, 433. However, a brief introduction to the region structure is useful.

Region Structure
Below is a diagram of the region structure used for surfaces and interfaces. During minimization only region 1 is relaxed, while the positions in region 2 are held fixed (though its centre of mass may move).

Separation of the structure at a surface or interface into regions.

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