Simulation of phase coexistence for complex molecules
The goal of molecular simulation is to predict the macroscopic properties of molecular substances on the basis of our knowledge of the interactions between the molecules. The two computational techniques used in molecular simulation, molecular dynamics and Monte Carlo, have been discussed extensively in this column. In this article we focus on some recent advances in Monte Carlo methods that have greatly increased the predictive power of molecular simulation. We then apply these methods to the simulation of polymers.
Frenkel, D, & Smit, B. (1997). Simulation of phase coexistence for complex molecules. Comput. Phys., 11, 246–255.