Efficient Osmotic Pressure Calculations Using Coarse-Grained Molecular Simulations.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01220
Abstract: Osmotic pressure data is increasingly used to parametrize all-atom simulation Force Fields (FFs), leading to large computational cost for larger molecules. Here, we show that the osmotic pressure can be calculated precisely using transferable coarse-grained… read more here.
Keywords: osmotic pressure; coarse grained; pressure calculations; pressure ... See more keywords