Canonical Sampling Method for Initial Conditions for Reactive Flux Calculations Using Nose-Hoover Chains

Canonical sampling method has been presented to generate the initial conditions for reactive flux studies of organic reactions in water. Velocity Verlet version of Nose-Hoover chain dynamics algorithm has been employed to sample the initial conditions according to canonical distribution. The unstabl...

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Bibliographic Details
Published inBulletin of the Korean Chemical Society Vol. 25; no. 4; pp. 533 - 538
Main Authors Lee, Song-Hi, Pak, Young-Shang
Format Journal Article
LanguageKorean
Published 대한화학회 01.04.2004
Subjects
화학
Canonical sampling
Nose-Hoover chain dynam-ics
Molecular dynamics simulation
Diels-Alder reaction
Reactive flux
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Summary:Canonical sampling method has been presented to generate the initial conditions for reactive flux studies of organic reactions in water. Velocity Verlet version of Nose-Hoover chain dynamics algorithm has been employed to sample the initial conditions according to canonical distribution. The unstable normal mode of a transition state has been introduced to define a dividing plane separating reactant and product regions in reaction processes. This method has been implemented and tested for the case iels-Alder reaction of methyl vinyl ketone (MVK) and cyclopentadiene (CPD) in water, providing a reliable tool for further reactive flux molecular dynamics studies in condensed media.
Bibliography:KISTI1.1003/JNL.JAKO200402727332144
G704-000067.2004.25.4.024
ISSN:0253-2964
1229-5949