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Parallel replica dynamics simulation methods appropriate for the simulation of chemical reactions in molecular systems with many conformational degrees of freedom have been developed and applied to study the microsecond-scale pyrolysis of n-hexadecane in the temperature range of 2100-2500 K. The algorithm uses a transition detection scheme that is based on(More)
The Monte Carlo (MC) method for high-energy photon and charged particle transport is the most accurate for dose calculations in radiotherapy. However, the large amount of computing time required by general purpose MC codes has prevented their use for routine dose distribution calculations for customized radiation treatment planning. One of the best ways to(More)
We study the relative usefulness of static and dynamic boundary conditions as a function of system dimensionality. In one space dimension, dynamic boundaries, with the temperatures and velocities of external mirror-image boundary particles linked directly to temperatures and velocities of interior particles, perform qualitatively better than the simpler(More)
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