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QMView is a graphical chemistry program which runs on UNIX TM workstations that support OpenGL TM , or have the MESA GL graphics library. In addition, a recent port has been made to WINDOWS 9x/NT. Its features have been considerably expanded from the IRIS GL version ( Kim K. Baldridge and Jerry P. Greenberg, "QMView: A Computational 3-D Visualization Tool at the Interface between Molecules and Man" J. Mol. Graphics , 11 1995) to include molecular building, closer coupling to GAMESS , new methods for distributed computing, (deleted "dice" reference) including as well as a new graphical user interface.
Given basic Cartesian coordinate input, QMView draws ball-and-stick or space-filling molecular figures, automatically centering the molecule. Once drawn, the program allows manipulation of the figure interactively, including translation and rotation of the molecule, color and size change of the molecule, individual atoms, and/or background. The molecular configuration can be written out to disk, to color hardcopy, film, slide, video, or VRML at any time.
Given input of Cartesian coordinates, and the vibrational vector from a previous quantum chemical calculation, QMView will display the normal mode displacement at each atom. The normal mode can be rescaled if desired. When a GAMESS job is submitted from QMView, the DAT (substituted for PUNCH) file is read and a vibrational input file is created.
QMView has been interfaced to the 3DPLTORB program for the calculation of molecular orbitals that result from previous quantum mechanics calculations. 3DPLTORB, an extension of the 2d PLTORB program. The 3DPLTORB/QMView interface draws contour plots of molecular orbitals expanded in a basis of s, p, d contracted Cartesian Gaussian functions, or in a basis of s, p Slater type orbitals. An arbitrary orientation of the plotting program can be specified. QMView can parse the GAMESS DAT file to create an input file for 3DPLTORB.
Given input of Cartesian coordinates, and any type of volumetric data such as electron density from a previous quantum chemical calculation (either Hartree-Fock or Density Functional grids), QMView can display constant value surfaces and planar contours. It represents an extension of the GAMESS DENDIF program. A perl script is available as well that parses a GAUSSIAN "cube" file.
QMView can animate a GAMESS IRC reaction path run. The data can either be read from the usual IRC file or over a network connection. In addition, GAMESS can animate a GAMESS optimization path, using the output created with the GAMESS MOVIE=.TRUE. option.
QMView can read in a GAMESS input file, display the structure and store the GAMESS options. GAMESS input options can be changed and added from QMView's user interface, and a GAMESS input file can be written using the structure that is being displayed. GAMESS jobs can be launched either on the local host or on a remote machine.
Previously, QMView could only read in, and display, one structure at a time. Now, several structures may be read in, individually manipulated, and combined to form a new structure. In addition, internal coordinates such as bond lengths,bond angles, and torsional angles, may be changed and measured. Another use of this capability is to compare initial structures to energy minimized ones. QMView can read in an initial structure, submit an optimization job to GAMESS, and read in the new structure in order to simultaneously compare it with the original one, both visually and by displaying internal coordinate measurements. This represents a restructuring of QMView. Previously, all atoms were organized by atom types. Now, atoms are classified by molecule and by atom types within a particular molecule. Extenstions are now being made to the data structures to accomodate biochemical heirachies