Metropolis group

Because of its overcrowded metropolis, as in any other developing country, India also has problem with the management of its varied solid wastes comprising domestic, biomedical, agricultural and industrial wastes. Dumpsites of such wastes have been found to be the sites of production of the most dreaded pollutants of the persistent organic pollutants (POPs) group, the dioxins and furans (Minh et al., 2003 Kunisue et al., 2004). 

Our group has coupled the MST (PCM) method to Metropolis Monte Carlo sampling algorithms (MC-MST [78]). Within this approach cavitation and van der Waals terms are computed as in normal MST, while a semiclassical approach [79, 80] is used to compute the electrostatic component of solvation (see Equation (4.37)). Solute-solute energy terms are computed using a classical force field and Metropolis is then applied to the effective energy shown in Equation (4.38). 

Several groups compared GA with Metropolis MC or with SA on conformational searching problems. The uniform conclusion is that SGA always outperforms straight However, in several applica-... 

The first Monte Carlo calculations were performed on the Eniac by a group of people from Los Alamos, led by N. C. Metropolis. Those calculations were rather primitive, compared with what can be done on today s computing machines but, in one way, they were about as sophisticated as any ever performed, in that they simulated complete chain reactions in critical and supercritical systems, starting with an assumed neutron distribution, in space and velocity, at an initial instant of time and then following all details of the reaction as it develops subsequently. 

The C stack calculation involved the positions (more precisely, the weighted averages of the probability distributions of the atomic nuclei) of five water clusters around a cytidine molecule (and five clusters in the planes above and below) computed by dementi s group with the aid of the Metropolis-Monte Carlo method. The five water clusters together contain 37 water molecules (see Figure 7.1). If three of their planes are selected, one has to construct the resultant effective potential of 111 water molecules. This was carried out with the help of the first (point-charge) version of the MCF method (see Section 6.2.1). 

If lattice vibrations and deformations are not considered, X is completely equivalent to the whole set of the atomic positions. If the validity of the Born-Oppenheimer approximation and of a classical approximation for the atomic degrees of freedom are assumed, then E,/(A c) can be regarded as a classical Hamiltonian for the alloy in study. Probably the functional dependence of Ef,i(X c) on the atomic degrees of freedom, X, is too much complicated for exact, even though approximate, statistical studies. My group is currently developing a mixed CEF-Monte Carlo scheme in which a Metropolis Monte Carlo algorithm is used to obtain ensemble... 

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