title: GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.
abstract: GEM*, a force field that combines Coulomb and Exchange terms calculated with Hermite Gaussians with the polarization, bonded, and modified van der Waals terms from AMOEBA is presented. GEM* is tested on an initial water model fitted at the same level as AMOEBA. The integrals required for the evaluation of the intermolecular Coulomb interactions are efficiently evaluated by means of reciprocal space methods. The GEM* water model is tested by comparing energies and forces for a series of water oligomers and MD simulations. Timings for GEM* compared to AMOEBA are presented and discussed.
authors.affiliation: Department of Chemistry, Wayne State University , Detroit, Michigan 48202, United States.
authors.forename: Robert E
authors.initials: RE
authors.lastname: Duke
authors.affiliation: Department of Chemistry, Wayne State University , Detroit, Michigan 48202, United States.
authors.forename: Oleg N
authors.initials: ON
authors.lastname: Starovoytov
authors.affiliation: Sorbonne Universités , UPMC Univ Paris 06 , UMR 7616 Laboratoire de Chimie Théorique case courrier 137 , 4 place Jussieu 75005, Paris, France.|CNRS , UMR 7616 Laboratoire de Chimie Théorique case courrier 137 , 4 place Jussieu 75005, Paris, France.
authors.forename: Jean-Philip
authors.initials: JP
authors.lastname: Piquemal
authors.affiliation: Department of Chemistry, Wayne State University , Detroit, Michigan 48202, United States.
authors.forename: G Andrés
authors.initials: GA
authors.lastname: Cisneros