Boundary conditions: Difference between revisions

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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]]
 
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]]

Latest revision as of 15:10, 11 February 2010