English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Transition path sampling of rare events by shooting from the top

MPS-Authors
/persons/resource/persons194671

Jung,  Hendrik
Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society;
Department of Physics, Goethe University Frankfurt, 60438 Frankfurt am Main, Germany;

/persons/resource/persons137823

Okazaki,  Kei-ichi
Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society;
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki, Aichi 444-8585, Japan;

/persons/resource/persons15259

Hummer,  Gerhard
Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society;
Institute of Biophysics, Goethe University Frankfurt, 60438 Frankfurt am Main, Germany;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

Jung, H., Okazaki, K.-i., & Hummer, G. (2017). Transition path sampling of rare events by shooting from the top. The Journal of Chemical Physics, 147(15): 152716. doi:10.1063/1.4997378.


Cite as: http://hdl.handle.net/21.11116/0000-0001-278B-7
Abstract
Transition path sampling is a powerful tool in the study of rare events. Shooting trial trajectories from configurations along existing transition paths proved particularly efficient in the sampling of reactive trajectories. However, most shooting attempts tend not to result in transition paths, in particular in cases where the transition dynamics has diffusive character. To overcome the resulting efficiency problem, we developed an algorithm for “shooting from the top.” We first define a shooting range through which all paths have to pass and then shoot off trial trajectories only from within this range. For a well chosen shooting range, nearly every shot is successful, resulting in an accepted transition path. To deal with multiple mechanisms, weighted shooting ranges can be used. To cope with the problem of unsuitably placed shooting ranges, we developed an algorithm that iteratively improves the location of the shooting range. The transition path sampling procedure is illustrated for models of diffusive and Langevin dynamics. The method should be particularly useful in cases where the transition paths are long so that only relatively few shots are possible, yet reasonable order parameters are known.