Transition Events in Butane Simulations: Similarities Across Models

From a variety of long simulations of all-atom butane using both stochastic and fully-solved molecular dynamics, we have uncovered striking generic behavior which also occurs in one-dimensional systems. We find an apparently universal distribution of transition event durations, as well as a characteristic speed profile along the reaction coordinate. An approximate analytic distribution of event durations, derived from a one-dimensional model, correctly predicts the asymptotic behavior of the universal distribution for both short and long durations.Comment: 18 pages, 6 figure

Rapid Determination of Multiple Reaction Pathways in Molecular Systems: The Soft-Ratcheting Algorithm

We discuss the ``soft-ratcheting'' algorithm which generates targeted stochastic trajectories in molecular systems with scores corresponding to their probabilities. The procedure, which requires no initial pathway guess, is capable of rapidly determining multiple pathways between known states. Monotonic progress toward the target state is not required. The soft-ratcheting algorithm is applied to an all-atom model of alanine dipeptide, whose unbiased trajectories are assumed to follow overdamped Langevin dynamics. All possible pathways on the two-dimensional dihedral surface are determined. The associated probability scores, though not optimally distributed at present, may provide a mechanism for estimating reaction rates

Southern hemisphere stratospheric circulation as indicated by shipboard meteorological rocket observations

Southern Hemisphere stratospheric circulation as indicated by shipboard meteorological rocket observation

Temperature and gravity of the pulsating extreme helium star LSS 3184 (BX Cir) through its pulsation cycle

We report the analysis of optical spectra of the extreme helium star LSS 3184 (BX Cir) to determine its effective temperature and gravity throughout its pulsation cycle. The spectra were also used to measure its chemical abundances. We report rest gravity, log g = 3.38 +/- 0.02, and a chemical abundance mixture consistent with those reported earlier in a study using an optical spectrum with lower spectral resolution and a lower signal to noise ratio. Our analysis decreases the upper limit for the H abundance to H < 6.0 (mass fraction < 7.1 x 10^-7). Our gravity corresponds to stellar mass M = 0.47 +/- 0.03 M_sun. We find that the effective log g varies through the pulsation cycle with an amplitude of 0.28 dex. The effective gravity is smaller than the rest gravity except when the star is very near its minimum radius. The change in effective gravity is primarily caused by acceleration of the stellar surface. Based on the optical spectra, we find the temperature varies with an amplitude of 3450 K. We find a time averaged mean temperature, 23390 +/- 90 K, consistent with that found in the earlier optical spectrum study. The mean temperature is 1750 K hotter than that found using combined ultraviolet spectra and V and R photometry and the variation amplitude is larger. This discrepancy is similar to that found for the extreme helium star V652 Her.Comment: 7 pages, 6 figures, LaTeX, to be published in A&