Topic
Monte Carlo molecular modeling
About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.
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TL;DR: In this paper, Monte Carlo estimates of the critical percolation probabilities for the "bond problem" were presented for a number of two-and three-dimensional lattices.
Abstract: Monte Carlo estimates of the critical percolation probabilities for the "bond problem" are presented for a number of two- and three-dimensional lattices. The agreement between the Monte Carlo estimates and the estimates obtained by Domb and Sykes obtained from series expansion for the mean cluster size are quite satisfactory.
190 citations
TL;DR: The reactive canonical Monte Carlo (RCMC) as mentioned in this paper algorithm is applicable to chemical reactions involving a change in the mole number, and it has been shown that it can be used to calculate the properties of chemically reactive and associating (hydrogen bonding, charge transfer) systems.
Abstract: A new simulation technique is developed for calculating the properties of chemically reactive and associating (hydrogen bonding, charge transfer) systems. We call this new method reactive canonical Monte Carlo (RCMC). In contrast to previous methods for treating chemical reactions, this algorithm is applicable to reactions involving a change in mole number. Stoichiometrically balanced reactions are attempted in the forward and reverse directions to achieve chemical equilibrium. The transition probabilities do not depend on the chemical potentials or chemical potential differences of any of the components. We also extend RCMC to work in concert with the isothermal-isobaric ensemble for simulating chemical reactions at constant pressure, and with the Gibbs ensemble for simultaneous calculation of phase and chemical equilibria. Association is treated as a chemical reaction in the RCMC formalism. Results are presented for dimerization of simple model associating fluids. In contrast to previous methods, the re...
189 citations
05 Jan 2010
TL;DR: The history and principles of Monte Carlo simulation are reviewed, emphasizing techniques commonly used in the simulation of medical imaging.
Abstract: This paper reviews the history and principles of Monte Carlo simulation, emphasizing techniques commonly used in the simulation of medical imaging.
188 citations
TL;DR: Numerical experiments are reported, showing that the quasi-Monte Carlo method consistently outperforms the Monte Carlo method, with a smaller error and a noticeably better than O(N^-^1^/^2) convergence rate.
188 citations
TL;DR: In this paper, a quantum Monte Carlo scheme was proposed for the analysis of large disordered systems, using a pair of worldline discontinuities for sampling the extended configuration space of the system which includes both closed and disconnected worldlines.
188 citations