Editing SHAKE

{{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==
#[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)]
[[Category: Molecular dynamics]]
@@ Line 1: / Line 1: @@
 {{Stub-general}}
-'''SHAKE''' is an algorithm designed for [[molecular dynamics]] simulation of systems with constraints (e.g. fixed bond-lengths).
+SHAKE is an algorithm designed for [[molecular dynamics]] simulation of
-The constraints are satisfied (almost by construction of the algorithm) at each simulation [[time step]].
+systems with constraints (e.g. fixed bond-lengths).
-==Variants==
+The constraints are satisfied (almost by construction of the algorithm) at each simulation
-*[[M-SHAKE]]
+step.
-*[[P-SHAKE]]
-*[[Q-SHAKE]]
-*[[RD-SHAKE]]
 ==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)]
-;Related reading
+#[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/10.1016/0021-9991(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==
-*[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]]