title: Conditional reversible work method for molecular coarse graining applications.
abstract: Systematically coarse grained models for complex fluids usually lack chemical and thermodynamic transferability. Efforts to improve transferability require the development of effective potentials with unequivocal physical significance. In this paper, we introduce conditional reversible work (CRW) potentials that describe nonbonded interactions in coarse grained models at the pair level. The method used to obtain these potentials is straightforward to implement, can be readily extended to compute hydration contributions in implicit-solvent potentials, and is easy to automize. As a first illustration of the method, we present CRW potentials for 3-site models of hexane and toluene. The temperature-transferability of the liquid phase density obtained with these potentials has been investigated, and a comparison has been made with effective potentials obtained by the iterative Boltzmann inversion method.
authors.affiliation: Center of Smart Interfaces-TU Darmstadt, Petersenstr. 32, 64287 Darmstadt, Germany.
authors.forename: Emiliano
authors.initials: E
authors.lastname: Brini
authors.forename: Valentina
authors.initials: V
authors.lastname: Marcon
authors.forename: Nico F A
authors.initials: NF
authors.lastname: van der Vegt