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| Molecular simulation often tries to approximate the [[thermodynamic limit]], in which the systems are very large. Since this is impossible to achieve computationally, a simulation cell must be employed. This cell being finite, it would appear that it must be bounded in some way. However, finiteness does not imply boundaries, as the circle demonstrates.
| | #REDIRECT[[Periodic boundary conditions]] |
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| Thus, periodic boundary conditions are typically employed for the simulations of bulk materials (either disordered, or crystalline, in which case the cell must be carefully chosen.) In [[confined systems]] periodicity is only required in some spacial dimensions. Sometimes [[non-periodic boundary conditions]] are nevertheless employed.
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| ==List of periodic boundary conditions==
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| *[[Cubic periodic boundary conditions | Cubic]]
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| *[[Orthorhombic periodic boundary conditions | Orthorhombic]]
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| *[[Parallelepiped periodic boundary conditions | Parallelepiped]]
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| *[[Truncated octahedral periodic boundary conditions | Truncated octahedral]]
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| *[[Rhombic dodecahedral periodic boundary conditions | Rhombic dodecahedral]]
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| *[[Slab periodic boundary conditions | Slab]]
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| *[[Hexagonal prism periodic boundary conditions | Hexagonal prism]]
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| ==References==
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| # [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] Section 1.5.2 (+computer codes on the [http://www.ccp5.ac.uk/librar.shtml CCP5 website])
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| # Daan Frenkel and Berend Smit "Understanding Molecular Simulation: From Algorithms to Applications", Second Edition pp. 32-35 (2002) ISBN 0-12-267351-4
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| [[category: Computer simulation techniques]]
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