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Joja

Project Developer: Alexander Atamas

Monte Carlo calculation of the Helmholtz free energy of molecular crystals consisting of rigid molecules.

At the moment the code available for downloading from the SourceForge.net calculates the free energy of sII clathrate filled with hydrogen molecules in the small cages and with 1,3-dioxolane (C3H6O2) molecules in the large cages. More to come soon!

References:

  • Monte Carlo calculations of the free energy of ice-like structures using the self-referential method
    Atamas Alexander, Koudriachova Marina V., de Leeuw Simon W., Sweatman Martin B., Molecular Simulation Vol 37, No. 4, pp. 284-292 (2011)
    http://dx.doi.org/10.1080/08927022.2010.543976

  • The self-referential method for linear rigid bodies: Application to hard and Lennard-Jones dumbbells
    Sweatman M.B., Atamas Alexander, Leyssale Jean-Marc, Journal of Chemical Physics Vol 130, No. 2, pp. 024101-024101-9 (2009)
    http://dx.doi.org/10.1063/1.3039190