Dietmar Paschek

Computing shear viscosities from molecular dynamics simulations: Comparing the OrthoBoXY approach with the Green–Kubo method

We calculated shear viscosities of 15 molecular liquids from equilibrium molecular dynamics simulations using the OrthoBoXY approach and compared them to viscosities calculated via the Green–Kubo method. Data from both methods agree reasonably well. We discuss how to avoid pitfal...