Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.
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DOI: 10.1021/acs.jctc.7b00948
Abstract: Long-range Lennard-Jones (LJ) interactions have a significant impact on the structural and thermodynamic properties of nonpolar systems. While several methods have been introduced for the treatment of long-range LJ interactions in molecular dynamics (MD) simulations,… read more here.
Keywords: range; lennard jones; jones interactions; long range ... See more keywords