Improved transition path sampling methods for simulation of rare events

2008 ◽  
Vol 128 (14) ◽  
pp. 144104 ◽  
Author(s):  
Manan Chopra ◽  
Rohit Malshe ◽  
Allam S. Reddy ◽  
J. J. de Pablo
Keyword(s):  
Sampling Methods ◽  
Rare Events ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling

scholarly journals Transition path sampling of rare events by shooting from the top

2017 ◽  
Vol 147 (15) ◽  
pp. 152716 ◽  
Author(s):  
Hendrik Jung ◽  
Kei-ichi Okazaki ◽  
Gerhard Hummer
Keyword(s):  
Rare Events ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling

scholarly journals Using Bayes formula to estimate rates of rare events in transition path sampling simulations

2015 ◽  
Vol 143 (13) ◽  
pp. 134121 ◽  
Author(s):  
Pierre Terrier ◽  
Mihai-Cosmin Marinica ◽  
Manuel Athènes
Keyword(s):  
Rare Events ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling ◽  
Bayes Formula

Rare event simulation

2017 ◽  
Author(s):  
Michael P. Allen ◽  
Dominic J. Tildesley
Keyword(s):  
Rare Event ◽  
Path Sampling ◽  
Rapid Progress ◽  
Computationally Efficient ◽  
Transition Path ◽  
Transition Path Sampling ◽  
Event Simulation ◽  
Reaction Coordinates ◽  
Simulation Techniques ◽  
Transition Interface

The development of techniques to simulate infrequent events has been an area of rapid progress in recent years. In this chapter, we shall discuss some of the simulation techniques developed to study the dynamics of rare events. A basic summary of the statistical mechanics of barrier crossing is followed by a discussion of approaches based on the identification of reaction coordinates, and those which seek to avoid prior assumptions about the transition path. The demanding technique of transition path sampling is introduced and forward flux sampling and transition interface sampling are considered as rigorous but computationally efficient approaches.

scholarly journals Catalytic Mechanism of Processive GlfT2: Transition Path Sampling Investigation of Substrate Translocation

ACS Omega ◽  
2020 ◽  
Vol 5 (34) ◽  
pp. 21374-21384
Author(s):  
Pavel Janoš ◽  
Igor Tvaroška ◽  
Christoph Dellago ◽  
Jaroslav Koča
Keyword(s):  
Catalytic Mechanism ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling
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