Periodic boundary conditions: Difference between revisions

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*[http://dx.doi.org/10.1063/1.441276 Lawrence R. Pratt and Steven W. Haan "Effects of periodic boundary conditions on equilibrium properties of computer simulated fluids. I. Theory", Journal of Chemical Physics '''74''' pp. 1864- (1981)]
*[http://dx.doi.org/10.1063/1.441276 Lawrence R. Pratt and Steven W. Haan "Effects of periodic boundary conditions on equilibrium properties of computer simulated fluids. I. Theory", Journal of Chemical Physics '''74''' pp. 1864- (1981)]
*[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
*[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
* 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)]
*[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)]
==External resources==
==External resources==
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.01  Periodic boundary conditions in various geometries] sample FORTRAN computer code from the book [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)].
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.01  Periodic boundary conditions in various geometries] sample FORTRAN computer code from the book [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)].
[[category: Computer simulation techniques]]
[[category: Computer simulation techniques]]

Revision as of 15:08, 11 February 2010

A liquid, in the thermodynamic limit, would occupy an infinite volume. It is common experience that one can perfectly well obtain the thermodynamic properties of a material from a more modest sample. However, even a droplet has more atoms or molecules than one can possibly hope to introduce into ones computer simulation. Thus to simulate a bulk sample of liquid it is common practice to use a 'trick' known as periodic boundary conditions. If one has a cube of atoms/molecules, the molecule leaving one side enters on the diametrically opposite side. This is analogous to the arcade video game Asteriods [1], where one can imagine the action takes place on the surface of a torus. In general, a simulation box whose dimensions are several times the range of the interaction potential works well for equilibrium properties, although in the region of a phase transition, where long-range fluctuations play an important role, problems may arise. In confined systems periodicity is only required in some spacial dimensions.

List of periodic boundary conditions

Cubic

Orthorhombic

Parallelepiped

Truncated octahedral

[2]

Rhombic dodecahedral

[2]

Slab

Hexagonal prism

See also

References

Related reading

External resources