DOI: 10.1039/d3cp04916g ISSN: 1463-9076
An OrthoBoXY-method for various alternative box geometries
Johanna Busch, Dietmar Paschek- Physical and Theoretical Chemistry
- General Physics and Astronomy
A simple new technique is proposed to compute shear viscosities and true self-diffusion data from MD simulations by employing direction-dependent self-diffusion coefficients from simulations of orthorhombic periodic systems of arbitrary shape.