Editing Boundary conditions

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 (or box) 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.
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 (Ref. 3).
==List of periodic boundary conditions==
====Cubic====
====Orthorhombic====
====Parallelepiped====
====Truncated octahedral====
#[http://dx.doi.org/10.1080/08927029308022499 W. Smith; D. Fincham "The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary Conditions", Molecular Simulation '''10''' pp. 67-71 (1993)]
====Rhombic dodecahedral====
#[http://dx.doi.org/10.1080/08927029308022499 W. Smith; D. Fincham "The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary Conditions", Molecular Simulation '''10''' pp. 67-71 (1993)]
====Slab====
====Hexagonal prism====
==References==
# [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])
# Daan Frenkel and Berend Smit "Understanding Molecular Simulation: From Algorithms to Applications", Second Edition pp. 32-35 (2002) ISBN 0-12-267351-4
#[http://dx.doi.org/10.1080/00268970600744768 Phil Attard "Non-periodic boundary conditions for molecular simulations of condensed matter", Molecular Physics '''104''' pp. 1951-1960 (2006)]
[[category: Computer simulation techniques]]