MC third Implementation of the Metropolis MC method内容资料.ppt

The orientations of the molecules must be varied as well as their positions in space. It is usual to translate and rotate one molecule during each Monte Carlo step. （六）、Monte Carlo simulation of molecules atom: translational degrees of freedom 1. Rigid molecules Translations are usually described in terms of the position of the center of mass. There are various ways to generate a new orientation of a molecule. The simplest approach is to choose one of the three Cartesian axes (x, y or z) and to rotate about the chosen axis by a randomly chosen angle ??, chosen to lie within the maximum ang