Periodic boundary conditions: Difference between revisions
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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 techniques | 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 <ref>[http://www.atari.com/arcade/asteroids play the official on-line version from Atari]</ref>, where one can imagine the action takes place on the surface of a torus. | |||
*[[Cubic periodic boundary conditions | Cubic]] | *[[Cubic periodic boundary conditions | Cubic]] | ||
*[[Orthorhombic periodic boundary conditions | Orthorhombic]] | *[[Orthorhombic periodic boundary conditions | Orthorhombic]] | ||
| Line 6: | Line 7: | ||
*[[Slab periodic boundary conditions | Slab]] | *[[Slab periodic boundary conditions | Slab]] | ||
*[[Hexagonal prism periodic boundary conditions | Hexagonal prism]] | *[[Hexagonal prism periodic boundary conditions | Hexagonal prism]] | ||
==References== | |||
<references/> | |||
==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 13:59, 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.
References
External resources
- Periodic boundary conditions in various geometries sample FORTRAN computer code from the book M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989).