SHAKE: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
m (Added link to code F.08) |
||
| Line 1: | Line 1: | ||
{{Stub-general}} | {{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 | The constraints are satisfied (almost by construction of the algorithm) at each simulation | ||
| Line 7: | Line 7: | ||
#[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)] | ||
==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]] | ||
Revision as of 19:26, 8 February 2009
|
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)
External resources
- Shake algorithm for constraint dynamics of a chain molecule sample FORTRAN computer code from the book M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989).