Molecular dynamics integration and molecular vibrational theory. II. Simulation of nonlinear molecules

A series of molecular dynamics (MD) simulations of nonlinear molecules has been performed to test the efficiency of newly introduced semianalytical second-order symplectic time-reversible MD integrators that combine MD and the standard theory of molecular vibrations. The simulation results indicate...

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Bibliographic Details
Published in:The Journal of chemical physics 2005-05, Vol.122 (17), p.174102-174102
Main Authors: Praprotnik, Matej, Janezic, Dusanka
Format: Article
Language:English
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Summary:A series of molecular dynamics (MD) simulations of nonlinear molecules has been performed to test the efficiency of newly introduced semianalytical second-order symplectic time-reversible MD integrators that combine MD and the standard theory of molecular vibrations. The simulation results indicate that for the same level of accuracy, the new algorithms allow significantly longer integration time steps than the standard second-order symplectic leap-frog Verlet method. Since the computation cost per integration step using new MD integrators with longer time steps is approximately the same as for the standard method, a significant speed-up in MD simulation is achieved.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1884608