SHAKE: Difference between revisions
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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 | |||
step. | |||
==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)] | #[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)] | #[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)] | ||
[[Category: Molecular dynamics]] | [[Category: Molecular dynamics]] | ||
Revision as of 13:26, 12 December 2007
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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 step.
References
- 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)
- Jean-Paul Ryckaert "Special geometrical constraints in the molecular dynamics of chain molecules", Molecular Physics 55 pp. 549 - 556 (1985)