Abstract:Long range corrections for molecular simulations of inhomogeneous fluids with a spherical interface are presented. Correction terms for potential energy, force and virial are derived for the monatomic Lennard-Jones fluid. The method is generalised to the Mie potential and arbitrary molecular structures, employing a numerically efficient centre of mass cut-off scheme. The results are validated by a series of droplet simulations for one-centre and two-centre Lennard-Jones fluids with different cut-off radii. Sys… Show more
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