Monte Carlo simulations metropolis algorithm

Monte Carlo simulations were performed in 6/V-dimensional phase space, where N = 120-500 atoms [5]. The Metropolis algorithm was used with umbrella sampling. The weight density was... 

Gaussian approximation, 61 Monte Carlo simulations, 67-81 dynamics, 75-81 Metropolis algorithms, 70-71 nonequilibrium molecular dynamics, 71-74 structure profiles, 74-75 system details, 67-70... 

The Monte Carlo simulations were performed in the NVT ensemble and, in order to minimize the possibility of sampling regions of the zeolitic stmcture not accessible to the molecules, the initial distribution of the hydrocarbon molecules were chosen to be idaitical to the corresponding one of the thermalized configuration, at 300 K. The Metropolis [33] algorithm was then used to generate up to 8000 configurations. Three different steps, with equal probability, were considered random translation of the center of mass, random rotation of the whole molecule [34] and a perturbation on any of the internal coordinates of the molecules. 

Monte Carlo simulations of classical spin systems such as the Ising model can be performed simply and very efficiently using local update algorithms such as the Metropolis or heat-bath algorithms. However, in the vicinity of a continuous phase transition, these algorithms display dramatic critical... 

Martin M G and J I Siepmann 1999. Novel Configurational-bias Monte Carlo Method tor Branched Molecules Transferable Potentials for Phase Equilibria. 2 United-atom Description of Branched Alkanes Journal of Physical Chemistry 103 4508-4517 Metropolis N, A W Rosenbluth, M N Rosenbluth, A H Teller and E Teller 1953 Equation of State Calculations by Fast Computing Machines. Journal of Chemical Physics 21 1087-1092 Okamoto Y and U H E Hansmann 1995. Thermodynamics of HeUx-coU Transitions Studied by Multicanomcal Algorithms. Journal of Physical Chemistry 99 11276-11287 Panagiotopoulos A Z 1987. Direct Determination of Phase Coexistence Properties of Fluids by Monte Carlo Simulation in a New Ensemble. Molecular Physics 61.813-826 Pangali C, M Rao and B J Berne 1978 On a Novel Monte Carlo Scheme for Simulating Water and Aqueous Solutions Chemical Physics Letters 55 413-417. 

Adaptive Markov Chain Monte Carlo Simulation 2.5.3.1 Metropolis-Hastings Algorithm... 

The article has briefly considered the role of Monte Carlo and kinetic Monte Carlo simulations in understanding dissolution and selective dissolution processes that can occur spontaneously in the natural environment and under directed control in laboratories. Algorithms for both Metropolis Monte Carlo and KMC models were discussed, and some results from an implementation of the KMC algorithm were shown as examples. Last, the article surveyed several areas where KMC models have been used to study corrosion processes and where they can contribute in engineering applications. 

In Monte Carlo simulations (e.g., Allen and Tildesley 1987) we sample phase space more directly. The Metropolis Monte Carlo algorithm is very simple ... 

Here, Boltzmann s constant is set equal to 1. Regardless of whether a move is accepted or rejected, one unit of time (one Monte Carlo step) is considered to have passed. This probabilistic acceptance criterion is known as the Metropolis Monte Carlo algorithm. Although no connection exists between physically relevant time scales and Monte Carlo time steps, Monte Carlo simulations can estimate the relative time scales of protein folding versus simulation time, as well as the time needed to reach equilibrium at a given temperature. Keep in mind, however, that any time scale extracted from a Monte Carlo simulation depends on the move set used. Even so, useful information can be extracted from such a simulation, such as relative transition times for two different sequences. 

Binder has written an introduction to the theory and methods of Monte Carlo simulation techniques in classical statistical mechanics that are capable of providing measurements of equilibrium properties and of simulating transport and relaxation phenomena. The standard Metropolis algorithm of system sampling has latterly been supplemented by the force bias, Brownian dynamics, and molecular dynamics techniques, and, as noted in the first report, with the aid of these the study has commenced of the behaviour of polymeric systems. 

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