A NONITERATIVE MATRIX-METHOD FOR CONSTRAINT MOLECULAR-DYNAMICS SIMULATIONS

Abstract A non-iterative version of the matrix method which can be easily vectorised and parallelized is presented. The original matrix method, which is conceptually identical to the familiar SHAKE algorithm, is shown to be non-iterative when incorporated with the Verlet and leap-frog integration schemes with the same constraint error order as the (local) error order of the accompanying integration schemes. The method is checked by test simulations with n-butane and the liquid crystal moleculae 5CB (4-n-pentyl-4′-cyanobiphenyl) in which its effectiveness is demonstrated.