Papers › An OrthoBoXY-Method for Various Alternative Box Geometries
An OrthoBoXY-Method for Various Alternative Box Geometries
Johanna Busch, Dietmar Paschek
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We have shown in a recent contribution [J. Phys. Chem.B 127, 7983-7987 (2023)] that for molecular dynamics (MD) simulations of isotropic fluids based on orthorhombic periodic boundary conditions with "magic" box length ratios of L_z/Lₓ=L_z/L_y=2.7933596497, the computed self-diffusion coefficients Dₓ and D_y in x- and y-direction become system size independent. They thus represent the true self-diffusion coefficient D₀=(Dₓ+D_y)/2, while the shear viscosity can be determined from diffusion coefficients in x-, y-, and z-direction, using the expression η=k_BT·8.1711245653/[3πL_z(Dₓ+D_y-2D_z)]. Here we present a more generalized version of this "OrthoBoXY"-approach, which can be applied to any orthorhombic MD box. We would like to test, whether it is possible to improve the efficiency of the approach by using a shape more akin to the cubic form, albeit with different box-length ratios Lₓ/L_z≠ L_y/L_z and Lₓ<L_y<L_z. We use simulations of systems of 1536 TIP4P/2005 water molecules as a benchmark and explore different box-geometries to determine the influence of the box shape on the computed statistical uncertainties for D₀ and η. Moreover, another "magical" set of box-length ratios is discovered with L_y/L_z=0.57804765578 and Lₓ/L_z=0.33413909235, where the self-diffusion coefficient in x-direction becomes system size independent, such that D₀=Dₓ.
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