Abstract
The hybrid Monte Carlo algorithm does not completely remove problems with ergodicity in the molecular dynamics trajectories unless the length of each trajectory, τ 0, is kept shorter than the period of the fastest mode of the system, 2 π/ ω max . The correlations which remain when larger values of τ 0 are used may be eliminated by randomizing not only the molecular dynamics velocities but also the length of the trajectory, τ 0, at the beginning of each new trajectory. This allows τ 0 to be increased to the time scale of the slowest modes in the system, 1/ ω min , and reduces the correlation time (and therefore the computer time used) by a factor of around ω max /2 ω min .
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