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Puddle Jumping and Related Methods

In a recent development, Corcelli et al. [110] introduced a convenient bias function with general applicability that promises to accelerate the convergence of rate calculations in systems with large enthalpy barriers. They apply a puddle potential (used previously by the same group to enhance thermodynamic averaging [69]) that changes the potential energy surface from which the trajectories are initiated to become [Pg.301]

Unlike the methods mentioned above, the skewed momenta method involves accentuating the dynamics only along particularly relevant directions. Because the [Pg.302]


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