Exploració per tema "Molecules -- Models -- Computer simulation"

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    • Monte Carlo simulations with few DOF’s in large molecules 

      Ruiz de Angulo García, Vicente (2011)
      Report de recerca
      Accés obert
      This Technical Report introduces a data structure and an algorithm to efficiently to efficiently determine rigid clusters in a given molecule. This is a relevant problem in Monte Carlo simulations where the actuated DOFs ...