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We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a system at constant total energy, linear and angular momenta. By combining the parallel tempering technique with molecular dynamics methods, we develop a hybrid method to overcome quasiergodicity and to extract both equilibrium and dynamical properties from Monte Carlo and molecular dynamics simulations. Several thermodynamic, structural, and dynamical properties are investigated for LJ38 , including the caloric curve, the diffusion constant and the largest Lyapunov exponent. The importance of insuring ergodicity in molecular dynamics simulations is illustrated by comparing the results of ergodic simulations with earlier molecular dynamics simulations.

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© 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Calvo, F., J. P. Neirotti, David L. Freeman and J. D. Doll. ʺPhase Changes in 38-Atom Lennard-Jones Clusters. II. A Parallel Tempering Study of Equilibrium and Dynamic Properties in the Molecular Dynamics and Microcanonical Ensembles.ʺ Journal of Chemical Physics. 112(23):10350-10357. 15 June 2000 and may be found at