VSE knjižnice (vzajemna bibliografsko-kataložna baza podatkov COBIB.SI)
  • Coupling different levels of resolution in molecular simulations
    Poblete, Simon ...
    Simulation schemes for liquids or strongly fluctuating systems that allow to change the molecular representation in a subvolume of the simulation box while preserving the equilibrium with the ... surroundings introduce conceptual problems of thermodynamic consistency. In this work we present a general scheme based on thermodynamic arguments which ensures a thermodynamic equilibrium among molecules of different representations. The robustness of the algorithm is tested for two examples, namely, an adaptive resolution simulation, atomistic/coarse grained, for a liquid of tetrahedral molecules, and an adaptive resolution simulation of a binary mixture of tetrahedral molecules and spherical solutes.
    Vir: The Journal of chemical physics. - ISSN 0021-9606 (Vol. 132, 2010, str. 114101-1-114101-7)
    Vrsta gradiva - članek, sestavni del
    Leto - 2010
    Jezik - angleški
    COBISS.SI-ID - 4379162

vir: The Journal of chemical physics. - ISSN 0021-9606 (Vol. 132, 2010, str. 114101-1-114101-7)
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