SHAKE: Difference between revisions
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'''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 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== | ||
<references/> | |||
;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== | ==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)]. | *[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 15:55, 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 step.
Variants
References
- Related reading
- 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).