Monte Carlo simulations, configurational

Butler B D, Ayton C, Jepps C G and Evans D J 1998 Configurational temperature verification of Monte Carlo simulations J. Chem. Phys. fOS 6519-22... 

Pablo J J, M Laso, JI Siepmann and U W Suter 1993. Continuum-Configurational Bias Monte Carlo Simulations of Long-chain Alkanes. Molecular Physics 80 55-63. 

A sequence of successive configurations from a Monte Carlo simulation constitutes a trajectory in phase space with HyperChem, this trajectory may be saved and played back in the same way as a dynamics trajectory. With appropriate choices of setup parameters, the Monte Carlo method may achieve equilibration more rapidly than molecular dynamics. For some systems, then, Monte Carlo provides a more direct route to equilibrium structural and thermodynamic properties. However, these calculations can be quite long, depending upon the system studied. 

This master equation is the basis for the Monte Carlo simulation. It creates the configuration. s, with the probability and alters it... 

Table 1.1 Configurationally biased Monte Carlo simulations of the adsorption enthalpies of hydrocarbons for two zeolites.

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