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cond-mat.soft2018
Improved general-purpose five-point model for water: TIP5P/2018
Yuriy Khalak, Bjoern Baumeier, Mikko Karttunen
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in t…
cond-mat.soft2017★ 8 cited
Non-conformal coarse-grained potentials for water
Tonalli Rodríguez-López, Yuriy Khalak, Mikko Karttunen
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-…