Boundary conditions - Revision history

Carl McBride: Content merged into Periodic boundary conditions page.

2010-02-11T14:10:30Z

Content merged into Periodic boundary conditions page.

← Older revision		Revision as of 16:10, 11 February 2010
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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 (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.		#REDIRECT[[Periodic boundary conditions]]
	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~~]]

Carl McBride: Added mention to simulation box.

2008-10-22T17:12:55Z

Added mention to simulation box.

← Older revision		Revision as of 19:12, 22 October 2008
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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.		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).		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==		==List of periodic boundary conditions==
	===Cubic===		====Cubic====
	===Orthorhombic===		====Orthorhombic====
	===Parallelepiped===		====Parallelepiped====
	===Truncated octahedral===		====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)]		#[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===		====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)]		#[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===		====Slab====
	===Hexagonal prism===		====Hexagonal prism====
	==References==		==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])		# [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])

Carl McBride at 09:08, 9 April 2008

2008-04-09T09:08:03Z

← Older revision		Revision as of 11:08, 9 April 2008
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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.		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.

	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.		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==		==List of periodic boundary conditions==
	*[[Cubic ~~periodic boundary conditions \| Cubic]]~~		===Cubic===
	*[[Orthorhombic ~~periodic boundary conditions \| Orthorhombic]]~~		===Orthorhombic===
	*[[Parallelepiped ~~periodic boundary conditions \| Parallelepiped]]~~		===Parallelepiped===
	*[[Truncated octahedral ~~periodic boundary conditions \|~~ Truncated ~~octahedral]~~]		===Truncated octahedral===
	*[[Rhombic dodecahedral ~~periodic boundary conditions \|~~ 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 ~~periodic boundary conditions \| Slab]]~~		===Rhombic dodecahedral===
	*[[Hexagonal prism ~~periodic boundary conditions \| Hexagonal prism]]~~		#[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==		==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])		# [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		# 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]]		[[category: Computer simulation techniques]]

Carl McBride: Copied 'bc' list onto this page.

2008-04-02T12:51:03Z

Copied 'bc' list onto this page.

← Older revision		Revision as of 14:51, 2 April 2008
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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.		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.

	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.

			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.
			==List of periodic boundary conditions==
			*[[Cubic periodic boundary conditions \| Cubic]]
			*[[Orthorhombic periodic boundary conditions \| Orthorhombic]]
			*[[Parallelepiped periodic boundary conditions \| Parallelepiped]]
			*[[Truncated octahedral periodic boundary conditions \| Truncated octahedral]]
			*[[Rhombic dodecahedral periodic boundary conditions \| Rhombic dodecahedral]]
			*[[Slab periodic boundary conditions \| Slab]]
			*[[Hexagonal prism periodic boundary conditions \| Hexagonal prism]]
	==References==		==References==
	# [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] (+computer codes on the [http://www.ccp5.ac.uk/librar.shtml CCP5 website])		# [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 (2002) ISBN 0-12-267351-4		# Daan Frenkel and Berend Smit "Understanding Molecular Simulation: From Algorithms to Applications", Second Edition pp. 32-35 (2002) ISBN 0-12-267351-4

	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Dduque: Some blah blah + refs

2008-04-02T12:30:23Z

Some blah blah + refs

← Older revision		Revision as of 14:30, 2 April 2008
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	*[[~~Periodic 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 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.
	*[[~~Non-~~periodic boundary conditions]] (~~see also~~ [[confined systems]])
			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.

			==References==
			# [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] (+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 (2002) ISBN 0-12-267351-4

	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride: Added internal link

2008-04-02T12:19:13Z

Added internal link

← Older revision		Revision as of 14:19, 2 April 2008
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	*[[Periodic boundary conditions]]		*[[Periodic boundary conditions]]
	*[[Non-periodic boundary conditions]]		*[[Non-periodic boundary conditions]] (see also [[confined systems]])
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride at 15:40, 28 May 2007

2007-05-28T15:40:05Z

← Older revision		Revision as of 17:40, 28 May 2007
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	*[[Periodic boundary conditions]]		*[[Periodic boundary conditions]]
	*[[Non-periodic boundary conditions]]		*[[Non-periodic boundary conditions]]
			[[category: Computer simulation techniques]]

Carl McBride at 08:55, 17 April 2007

2007-04-17T08:55:24Z

← Older revision		Revision as of 10:55, 17 April 2007
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			*[[Periodic boundary conditions]]
	*[[Non-periodic boundary conditions]]		*[[Non-periodic boundary conditions]]

Carl McBride: New page: *Non-periodic boundary conditions

2007-04-16T14:12:56Z

New page: *Non-periodic boundary conditions

New page

*[[Non-periodic boundary conditions]]