SHAKE: Difference between revisions
Jump to navigation
Jump to search
mNo edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{Stub-general}} | {{Stub-general}} | ||
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 12:26, 12 December 2007
|
This article is a 'stub' page, it has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add sufficient material to this article then please remove the {{Stub-general}} template from this page. |
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)