VSE knjižnice (vzajemna bibliografsko-kataložna baza podatkov COBIB.SI)
  • Adaptive resolution simulations coupled to contimuum
    Praprotnik, Matej, 1974-
    In this talk, I will present a numerical scheme for hybrid all-atomlcoarse-grained molecular dynamics (MD) simulations of molecular liquids. The key feature of this multiscale approach is that it ... allows for a dynamical change of molecular resolution on-the-fly during the course of an MD simulation. The system is modeled in different domains at different levels of detail while the liquid molecules move freely between the regions. To cover even a wider range of length scales we have also included the continuum description of a liquid in our model. The triple-scale hydrodynamic solver sorts out the problem of large molecule insertion in the hybrid particle-continuum simulations of molecular liquids. Our approach allows for efficient grand-canonical MD simulations of open systems involving an explicit solvent, e.g., liquid water.
    Vir: Book of abstracts (Str. 21)
    Vrsta gradiva - prispevek na konferenci
    Leto - 2012
    Jezik - angleški
    COBISS.SI-ID - 5103898

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