gabedit(1) [debian man page]
GABEDIT(1) User Manual GABEDIT(1) NAME
gabedit - graphical user interface (GUI) to computational chemistry packages SYNOPSIS
gabedit [filename] DESCRIPTION
gabedit is a graphical user interface (GUI) to computational chemistry (Ab Initio) packages like: GAMESS-US, Gaussian, Molcas, Molpro, MPQC, Q-Chem, that can help to generate keywords and options, molecule specifications and the input sections for even the most advanced calculation types. Included is an advanced "Molecule Builder" to rapidly sketch in molecules and examine them in three dimensions. It can further display a variety calculation results (molecular orbitals; surfaces from the electron density, electrostatic potential, NMR shielding density; IR and Raman computed spectra; ...). Most major molecular file formats are supported. Exporting of a variety of file formats, like Poyray, BMP, JPEG, PNG, PPM and PS, is available. Even a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes color-coded) can be automatically generated. OPTIONS
There are no command line options to use. SEE ALSO
mpqc(1) Documentation (manual and tutorials) is available online at the projects homepage at http://gabedit.sourceforge.net. AUTHORS
Abdul-Rahman Allouche <allouchear@users.sourceforge.net> Program author. Daniel Leidert <daniel.leidert@wgdd.de> Man-page author for the Debian system. gabedit 01/2009 GABEDIT(1)
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VIEWMOL(1) VIEWMOL(1) NAME
viewmol - a graphical front end for computational chemistry programs SYNOPSIS
viewmol DESCRIPTION
viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular struc- tures for computations and to visualize their results. The program's capabilities include: o Building and editing of molecules o Visualization of the geometry of a molecule o Tracing of a geometry optimization or a MD trajectory o Animation of normal vibrations or to show them as arrows o Drawing of IR, Raman, and inelastic neutron scattering spectra o Drawing of an MO energy level or density of states diagram o Drawing of basis functions, molecular orbitals, and electron densities o Display of forces acting on each atom in a certain configuration o Display of Miller planes in crystals o Calculation of thermodynamic properties for molecules andreactions o Drawings generated by viewmol can be saved as TIFF, HPGL, or PostScript files o Animations of normal modes can be converted to a video file (MPEG), e. g. for inclusion into World Wide Web documents (requires addi- tional programs available on the Internet) o Interface to the freeware ray tracing program RAYSHADE (input file generation and use of RAYSHADE from within viewmol) o Input and output in a variety of formats, new formats can be added easily by the user viewmol includes a Python interpreter for automa- tion. At present viewmol includes input filters for DISCOVER, DMOL, GAMESS, GAUSSIAN 9X, GULP, MOPAC, and TURBOMOLE outputs as well as for PDB files (viewmol is therefore suited as a viewer for structural data on the World Wide Web). Structures can be saved as MSI car-files, MDL files, and TURBOMOLE coordinate files. viewmol's file format has been added to BABEL so that BABEL can serve as an input as well as an out- put filter for coordinates. viewmol supports a space ball as input device. The support programs for converting to and from the various coordinate file types may potentially be useful as stand alone utilities. They are split between /usr/share/viewmol (scripts) and /usr/lib/viewmol (C binaries), but individual documentation for them is not available. SEE ALSO
rasmol (1), gperiodic (1). Complete HTML documentation may be found in /usr/share/doc/viewmol. AUTHOR
viewmol was written by Jorg-Rudiger Hill <joehill@users.sourceforge.net>. This manual page was written by Drew Parsons <dparsons@debian.org> for the Debian GNU/Linux system (but may be used by others). 18 March 2008 VIEWMOL(1)