Configurational Bias Monte Carlo (CBMC) is a recent technique to compute thermodynamic properties of flexible molecules. It has been used by several academic groups to study the adsorption behavior of linear and branched alkanes in zeolites and the vapor-liquid equilibrium of linear and branched alkanes. In Cerius2 version 4.0 there is a CBMC utility for calculating adsorption properties of linear and brached molecules. However, Cerius2 is platform dependent and quite expensive.
The group of Prof. Berend Smit has developped BIGMAC, which is a general-purpose CBMC code. You can download a version of this code for grand-canonical and gibbs ensemble simulations of simple linear alkanes (approximately 7.6 MB).
Links:
- "Understanding Molecular Simulation" Homepage of the book by Daan Frenkel/Berend Smit
- The PhD thesis of Thijs J.H. Vlugt (2000). Explains some of the details of the computation of adsorption and diffusion in zeolites