1 / 30

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)

dard
Télécharger la présentation

Transition Path Sampling

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

    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

More Related