Title
Establishing uniform acceptance in force biased Monte Carlo simulations Establishing uniform acceptance in force biased Monte Carlo simulations
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Subject
Physics
Chemistry
Source (journal)
Journal of chemical theory and computation
Volume/pages
8(2012) :6 , p. 1865-1869
ISSN
1549-9618
ISI
000305092400002
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
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