Applicability of tail-corrections in the molecular simulations of porous materials

Kevin Maik Jablonka, Daniele Ongari & Berend Smit
Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases it is well-established to use tail-corrections, that can remedy this truncation of the potential. These corrections are built under the assumption that beyond the cutoff the radial distribution function is equal to one. In this work we shed some light on the discussion whether or not tail corrections should...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.