Rare events via multiple reaction channels sampled by path replica exchange

Journal of Chemical Physics

Volumn 129, Issue 11, 2008, Pages

  Bolhuis, Peter G ^a  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; HEAT SHIELDING; LIGHT WEIGHT ROLLING STOCK; SAMPLING; TWO DIMENSIONAL;

ACTIVATED PROCESSES; COMPLEX SYSTEMS; DIFFUSIVE BEHAVIOR; FORWARD REACTIONS; FREE-ENERGY BARRIERS; LANGEVIN DYNAMICS; ORDER PARAMETER; RARE EVENTS; REACTION CHANNELS; REACTION COORDINATE; REPLICA EXCHANGE; SAMPLING METHODS; SIMPLER ALGORITHMS; TRANSITION INTERFACE SAMPLING; TRANSITION PATH SAMPLING;

RATE CONSTANTS;

ARTICLE; CHEMICAL MODEL; KINETICS; THERMODYNAMICS;

KINETICS; MODELS, CHEMICAL; THERMODYNAMICS;

EID: 52349098579     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2976011     Document Type: Article

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22. Note that one can use any interface for the flux calculation, as long as one uses the same interface for the conditional crossing probability.
23. While I focus on two routes only, the RETIS method can sample as many routes as one can effort.
24. These Markovian probability distributions depend on the dynamics. For instance, they are delta functions for Hamiltonian dynamics. For the Langevin dynamics employed in this paper they are given by bivariate Gaussian expressions (Ref.).