title: QMView: a computational chemistry three-dimensional visualization tool at the interface between molecules and mankind.
abstract: QMView is designed to facilitate the visualization and interpretation of quantum mechanical data. Capabilities include display of chemical structure, animation of quantum mechanically determined vibrational modes, and depiction of electronic properties and three-dimensional molecular orbitals. QMView has a user-friendly interface that allows users to interactively manipulate many features of the molecular structure and/or property, including positioning and structure representation, via mouse-activated dialog boxes. Although the interface allows input from results of any of the popularly used quantum mechanical software, we have focused on GAMESS, a widely distributed quantum chemistry code. QMView has been designed with the special feature of working in distributed mode with GAMESS, the latter running on a supercomputer, the former running on a Silicon Graphics platform. Ancillary programs provide a method of obtaining output of graphic images in various media, including hardcopy, PostScript files, slide, and/or video. These and other original features discussed in this article provide a graphic interface that is unique compared to others that are currently available. Examples of images produced by QMView are presented.
authors.affiliation: San Diego Supercomputer Center, CA 92186-9784, USA.
authors.forename: K K
authors.initials: KK
authors.lastname: Baldridge
authors.forename: J P
authors.initials: JP
authors.lastname: Greenberg
mesh_terms: D003196:Computer Graphics; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D012984:Software; D014584:User-Computer Interface