MacMolPlt

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MacMolPlt

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by Brett Bode

wxMacMolPlt is an open-source, cross-platform (Mac OS X, Linux and Windows) gui for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package. Features include a graphical molecule builder, GAMESS input generation, animation of output and visualization of molecules, normal modes, orbitals and other properties.

### 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, GIF, PNG, CML, XMol XYZ, MDL molfile, animated GIF, Flash Movies and QuickTime movies.

### 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 (Please read! There are features to the builder that may not be completely obvious!).

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?

### Distribution:

MacMolPlt is free and open source released under the terms of v2 of the GPL (included in the top level of the source distribution). Contributions are welcome! Please use the normal git pull request mechanism and let Brett know what you are doing to coordinate!

Report bugs, questions and enhancement requests via the Issues Entry Tab (requires free GitHub account), or via the user survey at the web form.
Please include information on the version of MacMolPlt and of your OS. You can also send me email at: MMP.Guy@gmail.com
Please provide feedback! Let me know what you like and what you don't. Your comments help drive future enhancements to the program!

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. doi:10.1016/S1093-3263(99)00002-9

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 past contributions from several talented individuals including Chris Johnson, Song Li, and Steven Schulteis. Please see the contributors list on GitHub for the most recent contributions.

Requirements for Linux systems:

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

Requirements for MacOS X:

  10.11 and newer for the 64 bit (x86_64 or ARM) version.
  10.4 and newer for the 32 bit build available for v7.7. No longer built by default.

Requirements for Windows:

  The 64 bit version is built on Windows 10, but should work on all 64 bit Windows OS's
  The 32 bit version is built on Windows 7, but is believed to work correctly on older Windows versions such as XP. (depricated as of v7.7.1)

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

http://brettbode.github.io/wxmacmolplt/

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.