Chemistry, Ames Laboratory
Journal or Book Title
Journal of Chemical Theory and Computation
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).
American Chemical Society
Brorsen, Kurt Ryan; Minezawa, Noriyuki; Xu, Feng; Windus, Theresa Lynn; and Gordon, Mark S., "Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient" (2012). Chemistry Publications. 610.