MacMolPlt

by Brett Bode

Key Features:

• Input using:
  • MolPlt file format punched out by GAMESS
  • by pasting in Cartesian coordinates from any GAMESS or Gaussian log file
  • any GAMESS input, log or irc file
  • Xmol style XYZ file
  • MolDen format files
  • Protein Data Bank (pdb) file
  • Chemical Markup Language (CML) files
  • Build graphically with an interactive molecule editor
  • Build by hand using cartesian or Z-Matrix style internal coordinates
• 3D display of structure and Normal mode
• Animation of Normal modes.
• 3D real-time rotation and translation under mouse control
• Calculation of any Z-matrix parameter
• Visually measure/display distances, angles and dihedrals.
• Automated creation of Linear Least Motion (LLM) paths
• 2D and 3D calculation and display of:
  • Molecular orbitals (AO's, MO's, or LMO's)
  • Total Electron Density
  • Density differences
  • Molecular Electrostatic Potentials (MEPMaps)
• Basic input file generator for GAMESS
• OpenGL used for high-quality 3D rendering
• Support for molecular symmetry
  • Generate symmetry dependant atoms
  • Determine symmetry unique atoms
  • Automatically determine the list of supported point groups for a set of coordinates.
  • Rotate coordinates into the proper principle orientation and symmetrize the coordinates
  • Display symmetry operators for many point groups
  • Edit while enforcing symmetry
• Publication quality output (color or black and white) via direct printing or Copy and Paste into another Application.
• Output in a variety of forms including Windows bitmap, JPEG, PNG, CML, XMol XYZ, MDL molfile, Flash Movies and QuickTime movies.

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Online Manual Sections:

General Description - General overview of capabilities.

Simple tutorial - A quick walk through of the program capabilites.

Molecule Editor - Introduction to the graphical editor.

Files - What formats does MacMolPlt read and write?

Surfaces - Orbitals, Total Electron Densities and more!

Windows - What do all those windows do anyway?

Version History - What has changed since the last version?

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Distribution:

MacMolPlt is FreeWare. That means it is free, but if you use it you should let me know by sending me an E-mail: (Also send all comments and bug reports here)

You can also use the web form to send comments or bug reports.

NOTE: I am asking only to get an idea of who uses my program and what they like about it. I won't pester you with ads or anything like that, thus you have absolutely no excuse for not dropping me a line . . .

If you use MacMolPlt for published work please reference the following paper:

Bode, B. M. and Gordon, M. S. J. Mol. Graphics and Modeling, 1999, 16, 133-138.

If you like the program send me comments about what you like and what you would like to see in future versions. If you don't like the program then chuck it, just remember the price was right!

Brett Bode is the primary developer of MacMolPlt with assitance over the past couple of years be several talented students including Chris Johnson, Song Li, and Steven Schulteis.

Requirements for Linux systems:

OpenGL

wxWidgets install with OpenGL enabled. (either from a vendor supplied library or source install).

Requirements for MacOS X:

10.3 and newer. MacMolPlt should run on any system MacOS X runs on.

Requirements for Windows:

None that I know of... Tested on Windows 2000 and XP.

MacMolplt (all versions) is available via the WWW at URL:

http://www.scl.ameslab.gov/MacMolPlt/

If you would like to be notified when new versions of MacMolPlt are available please subscribe to the MacMolPlt-announce mailing list. To subscribe just send an email to macmolplt-announcement+subscribe@googlegroups.com. This list is only used for the announcement of new versions and is thus extremely low traffic.