SHAKE: Difference between revisions

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{{Stub-general}}
SHAKE is an algorithm designed for [[molecular dynamics]] simulation of
'''SHAKE''' is an algorithm designed for [[molecular dynamics]] simulation of systems with constraints (e.g. fixed bond-lengths).
systems with constraints (e.g. fixed bond-lengths).
The constraints are satisfied (almost by construction of the algorithm) at each simulation [[time step]].
The constraints are satisfied (almost by construction of the algorithm) at each simulation  
==Variants==
step.
*[[M-SHAKE]]
*[[P-SHAKE]]
*[[Q-SHAKE]]
*[[RD-SHAKE]]
==References==
==References==
#[http://dx.doi.org/10.1016/0021-9991(77)90098-5  Jean-Paul Ryckaert, Giovanni Ciccotti and Herman J. C. Berendsen "Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes", Journal of Computational Physics '''23''' pp.327-341  (1977)]
<references/>
#[http://dx.doi.org/10.1080/00268978500101531 Jean-Paul Ryckaert "Special geometrical constraints in the molecular dynamics of chain molecules", Molecular Physics '''55''' pp. 549 - 556 (1985)]
;Related reading
*[http://dx.doi.org/10.1016/0021-9991(77)90098-5  Jean-Paul Ryckaert, Giovanni Ciccotti and Herman J. C. Berendsen "Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes", Journal of Computational Physics '''23''' pp.327-341  (1977)]
*[http://dx.doi.org/10.1080/00268978500101531 Jean-Paul Ryckaert "Special geometrical constraints in the molecular dynamics of chain molecules", Molecular Physics '''55''' pp. 549 - 556 (1985)]
==External resources==
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.08    Shake algorithm for constraint dynamics of a chain molecule] 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: Molecular dynamics]]
[[Category: Molecular dynamics]]

Latest revision as of 16:13, 18 July 2011

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SHAKE is an algorithm designed for molecular dynamics simulation of systems with constraints (e.g. fixed bond-lengths). The constraints are satisfied (almost by construction of the algorithm) at each simulation time step.

Variants[edit]

References[edit]

Related reading

External resources[edit]