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  • Title: Monte Carlo simulations in generalized isobaric-isothermal ensembles.
    Author: Okumura H, Okamoto Y.
    Journal: Phys Rev E Stat Nonlin Soft Matter Phys; 2004 Aug; 70(2 Pt 2):026702. PubMed ID: 15447615.
    Abstract:
    We present three generalized isobaric-isothermal ensemble Monte Carlo algorithms, which we refer to as the multibaric-multithermal, multibaric-isothermal, and isobaric-multithermal algorithms. These Monte Carlo simulations perform random walks widely in volume space and/or in potential energy space. From only one simulation run, one can calculate isobaric-isothermal-ensemble averages in wide ranges of pressure and temperature. We demonstrate the effectiveness of these algorithms by applying them to the Lennard-Jones 12-6 potential system with 500 particles.
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