Monte Carlo Simulation of Chain Molecules

Abstract

Molecular simulations differ from other forms of numerical computation in that the computer with which the calculations are carried out is not merely a machine but the virtual laboratory in which the system is studied. In such a “laboratoryℍ, understanding is achieved by constructing first a theoretical model of molecular behavior able to reproduce and predict experimental observations and solving it using a suitable algorithm or a computer program. Molecular dynamics and Monte Carlo are two such methods that provide exact results to statistical mechanics problems (for the given molecular model) in preference to approximate solutions. Monte Carlo, in particular, has developed to a powerful tool for simulating the properties of complex systems such as chain molecules, because of its capability to accelerate system equilibration through the implementation of large or unphysical moves that do not require the system to follow the natural trajectory.