Replica Exchange for Reactive Monte Carlo Simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F07%3A00003809" target="_blank" >RIV/44555601:13440/07:00003809 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/07:00339126
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Replica Exchange for Reactive Monte Carlo Simulations
Original language description
A new application of the replica exchange technique is demonstrated for use in reactive Monte Carlo simulations. The technique allows the system to traverse barriers in the free energy landscape through configuration swaps of higher temperature replicas,replicas with scaled potential energy parameters, or replicas existing at modified values of the reaction driving force (free energy of reaction). Acceptance rules are derived for the swap moves among the replicas, and the application of the replica exchange method is shown to be straightforward. We demonstrate the accuracy and efficiency of this technique by simulating the conversion of a model reaction. We find large increases in efficiency when performing simulations at computationally challenging conditions, such as high densities, particularly when a preconverged configuration reservoir is incorporated. It is possible to extend this replica exchange approach to systems involving multiple simultaneous reactions and to systems with
Czech name
Zobecněný paralelní tempering pro Monte Carlo simulace v reakčním souboru
Czech description
Článek se zabývá aplikací metody paralelního temperingu na Monte Carlo simulace v reakčním souboru.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
The journal of physical chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
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Issue of the periodical within the volume
111
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
15706-15715
UT code for WoS article
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EID of the result in the Scopus database
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