The stochastic separatrix and the reaction coordinate for complex systems

Journal of Chemical Physics

Volumn 130, Issue 15, 2009, Pages

  Antoniou, Dimitri ^a   Schwartz, Steven D ^a,b  

^a ALBERT EINSTEIN COLLEGE OF MEDICINE   (United States)

^b INSTITUT DES HAUTES ÉTUDES SCIENTIFIQUES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX SYSTEMS; COUPLED OSCILLATORS; DEGREES OF FREEDOMS; DOUBLE WELLS; NEW APPROACHES; REACTION COORDINATES; REACTIVE TRAJECTORIES; SEPARATRIX; STOCHASTIC SEPARATRIX; TEST SYSTEMS; TRANSITION STATE; TRANSITION STATE ENSEMBLES;

LARGE SCALE SYSTEMS; OSCILLATORS (ELECTRONIC); RANDOM PROCESSES;

PLASMAS;

ARTICLE; CHEMICAL MODEL; STATISTICS; VIBRATION;

MODELS, CHEMICAL; STOCHASTIC PROCESSES; VIBRATION;

EID: 65349089390     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3123162     Document Type: Article

References (15)

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13. Because this is a not fully dissipative systems, trajectories recross the transition state a number of times. Starting from an initial reactive trajectory, we did a total of 5000 shooting moves to obtain 40 reactive trajectories (we wanted to fully explore phase space.) We choose every five trajectories, and from recrossings obtained 121 distinct transition states. The entire analysis took minutes on a single linux cluster node.
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