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Abstract
The expanded ensemble Monte Carlo method has been modified for more precise estimation of the free energy of complicated systems. The first modification is based on simultaneous treatment of two systems, while in the second one the simulation is separated into two stages. The application of the second method allows one to decrease the time for computer simulation. Free energy differences between the micelles of different shapes (spherical and cylindrical) have been calculated over a wide temperature range with the help of the proposed modification. A simple complimentary model was used for the description of the micelles.
Acknowledgements
This work is partly supported by Russian Foundation for Basic Research (grants No 06-03-42587-з and No 05-02-17428-a).
