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The Journal of Chemical Physics : Precision shooting: Sampling long transition pathways

By Michael Grünwald, Christoph Dellago, and Phillip L. Geissler

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Book Id: WPLBN0002169482
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 17 November 2008

Title: The Journal of Chemical Physics : Precision shooting: Sampling long transition pathways  
Author: Michael Grünwald, Christoph Dellago, and Phillip L. Geissler
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Christoph Dellago, And Phillip L. Geissle, M. G. (n.d.). The Journal of Chemical Physics : Precision shooting: Sampling long transition pathways. Retrieved from http://gejl.org/


Description
Description: The kinetics of collective rearrangements in solution, such as protein folding and nanocrystal phase transitions, often involve free energy barriers that are both long and rough. Applying methods of transition path sampling to harvest simulated trajectories that exemplify such processes is typically made difficult by a very low acceptance rate for newly generated trajectories. We address this problem by introducing a new generation algorithm based on the linear short time behavior of small disturbances in phase space. Using this “precision shooting” technique, arbitrarily small disturbances can be propagated in time, and any desired acceptance ratio of shooting moves can be obtained. We demonstrate the method for a simple but computationally problematic isomerization process in a dense liquid of soft spheres. We also discuss its applicability to barrier-crossing events involving metastable intermediate states.

 
 



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