Two general methods for grand canonical ensemble simulation of molecules with internal flexibility

Two simulation schemes for combining grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) are presented. The MD moves help to explore the intramolecular degrees of freedom of molecules during GCMC simulation. It is found that both new simulation schemes are useful for studying adsorption of flexible molecules in microporous materials such as zeolites. Moreover, these schemes could be used for molecular simulation of adsorption when the zeolite lattice is considered flexible.