title: Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient.
abstract: Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary conditions is performed on liquid water using the analytic energy gradient, the electrostatic potential point charge approximation, and the electrostatic dimer approximation. Compared to previous FMO-MD simulations of water that used an approximate energy gradient, inclusion of the response terms to provide a fully analytic energy gradient results in better energy conservation in the NVE ensemble for liquid water. An FMO-MD simulation that includes the fully analytic energy gradient and two body corrections (FMO2) gives improved energy conservation compared with a previously calculated FMO-MD simulation with an approximate energy gradient and including up to three body corrections (FMO3).
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Kurt R
authors.initials: KR
authors.lastname: Brorsen
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Noriyuki
authors.initials: N
authors.lastname: Minezawa
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Feng
authors.initials: F
authors.lastname: Xu
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Theresa L
authors.initials: TL
authors.lastname: Windus
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon