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note
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The initial trajectory was generated by taking a configuration with N = N* generated during umbrella sampling and running trajectories until a path was found connecting the reactant and product basins. Even though this path may have been highly unphysical, subsequent relaxation through shooting moves, analogous to Monte Carlo relaxation of an initial state before sampling, equilibrated the path.
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35
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11444251911
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Thesis, University of California, Berkeley
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B statistically different from 0.5 after n trial trajectories (i.e., the fraction of true transition states that might be missed as members of the TSE). At small values of n, f(n) fluctuates as much as 10-20% as n is varied. The numbers 11, 14, 17, 20, 25, 30, 35, 42, and 49 were chosen at the minima of f(n) for n < 50.
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note
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The minimal surface area for a nucleus of size N was calculated by creating a compact spherical cluster with N monomers on a three-dimensional Ising lattice and determining its surface area.
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