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Transition Path Sampling

Table of Contents. IntroductionMetropolis Monte CarloEfficient Trial MovesShootingShiftingGenerating an Initial PathDetermining Reaction RatesExample: 7-Atom Lennard-Jones clusterConclusion. Introduction. MD trajectories sample potential energy surfaceGood sampling of local minima ? (meta)

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Transition Path Sampling

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    1. Transition Path Sampling Janne Grunau, Alexander Riemer Seminar “Fortgeschrittene Methoden in der Molekulardynamik” 8 June 2005

    2. Table of Contents Introduction Metropolis Monte Carlo Efficient Trial Moves Shooting Shifting Generating an Initial Path Determining Reaction Rates Example: 7-Atom Lennard-Jones cluster Conclusion

    3. Introduction MD trajectories sample potential energy surface Good sampling of local minima ? (meta)stable states What about transitions between stable states? Identify “activated” transition states Describe dynamics of complex systems Example: protonated water

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