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| {{Stub-general}}
| | ==REFERENCES== |
| '''SHAKE''' is an algorithm designed for [[molecular dynamics]] simulation of systems with constraints (e.g. fixed bond-lengths).
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| The constraints are satisfied (almost by construction of the algorithm) at each simulation [[time step]].
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| ==Variants== | |
| *[[M-SHAKE]]
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| *[[P-SHAKE]]
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| *[[Q-SHAKE]]
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| *[[RD-SHAKE]]
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| ==References==
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| <references/>
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| ;Related reading
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| *[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)]
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| *[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)]
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| ==External resources==
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| *[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)].
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| [[Category: Molecular dynamics]] | | [[Category: Molecular dynamics]] |