Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient

TitleFragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient
Publication TypeJournal Article
Year of Publication2012
AuthorsBrorsen KR, Minezawa N, Xu F, Windus TL, Gordon MS
Journal TitleJournal of Chemical Theory and Computation
Volume8
Pages5008-5012
Date Published12
Type of ArticleArticle
ISBN Number1549-9618
Accession NumberWOS:000312122200016
Keywordsaccurate calculations, density-functional theory, fmo-md, large systems, simulation
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, a:ad 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).

URL<Go to ISI>://WOS:000312122200016
DOI10.1021/ct3007869
Alternate JournalJ. Chem. Theory Comput.