P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\) (Q868237)

P-SHAKE is a linear constraint solver for rigid and semi-rigid molecules in molecular dynamics simulations and is an extension of the SHAKE algorithm developed in [\textit{J. P. Ryckaert, G. Ciccotti} and \textit{H. J. C. Berendsen}, ``Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of \(n\)-alkanes'', J. Comput. Phys. 23, 327--341 (1977)]. In the new algorithm the constraint gradients are linearly recombined such that the individual constraint equations become linearly independent. Performances of SHAKE-algorithms are discussed.