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.

Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential

Abstract: A water–water interaction potential obtained from configuration interaction calculations has been used to simulate liquid water, at 25 °C, by a Monte Carlo technique. The resulting radial distribution functions and x‐ray and neutron scattering intensities are compared with experiment and found to be in satisfactory agreement. Some thermodynamic properties are also computed and discussed. The overall agreement seems to indicate that many‐body effects contribute little in determining the structure of liquid water, although they seem to be important for an accurate simulation of internal energy and related quantities.

Direct Simulation and the Boltzmann Equation

Abstract: The direct simulation Monte Carlo method for the numerical solution of problems in rarefied gas dynamics is described and discussed. It is shown that the procedures adopted in this method can be directly related to the Boltzmann equation and that the two are entirely consistent. It is concluded that the results obtained from the method constitute a solution of the Boltzmann equation.

Introduction to Monte Carlo Methods

Abstract: Monte Carlo methods play an important role in scientific computation, especially when problems have a vast phase space. In this lecture an introduction to the Monte Carlo method is given. Concepts such as Markov chains, detailed balance, critical slowing down, and ergodicity, as well as the Metropolis algorithm are explained. The Monte Carlo method is illustrated by numerically studying the critical behavior of the two-dimensional Ising ferromagnet using finite-size scaling methods. In addition, advanced Monte Carlo methods are described (e.g., the Wolff cluster algorithm and parallel tempering Monte Carlo) and illustrated with nontrivial models from the physics of glassy systems. Finally, we outline an approach to study rare events using a Monte Carlo sampling with a guiding function.

Perturbation theory for mixtures of simple liquids

Abstract: The perturbation approach developed by Weeks, Chandler, and Andersen (WCA) and by Verlet and Weis (VW) for pure systems is here generalized to the case of mixtures. We study binary mixtures of molecules interacting with the 12–6 Lennard-Jones potential, for which Monte Carlo simulations are available for comparison. The work is divided into two parts: The first part presents results of Monte Carlo calculations on mixtures of hard spheres of 864 and 1000 particles. The radial distribution functions generated are used to test the VW representation for the correlation functions of hard-sphere mixtures. This representation is found to work satisfactorily within the expected error limits. The second part deals with the two-step perturbation procedure for calculating the thermodynamic quantities of the Lennard-Jones system. The Lennard-Jones potential is divided into a reference potential, which is strictly repulsive, and an attractive part. The system of the reference potential is represented by a system of ha...

Critical Percolation Probabilities by Series Methods

Abstract: Series estimates of the critical percolation probabilities for the "bond problem" and the "site problem" are presented for two- and three-dimensional lattices. Good agreement with the Monte Carlo estimates of Frisch et al. and of Dean is obtained. The series method gives information on the critical behavior of the mean cluster size and it is found that there is a much sharper growth of large clusters in two dimensions than in three dimensions as the critical concentration is approached from below.