MacMolPlt is a Chemistry visualization tool that can be used to build molecules with an integrated graphical model builder, create input files for the GAMESS computational chemistry program, and then visualize the results of computational chemistry runs. Features include a high-quality 3D display, animations of normal modes and reaction sequences and output to a variety of formats including high-quality images and QuickTime and Flash movies.
* Input using:
o MolPlt file format punched out by GAMESS
o by pasting in Cartesian coordinates from any GAMESS or Gaussian log file
o any GAMESS input, log or irc file
o Xmol style XYZ file
o MolDen format files
o Protein Data Bank (pdb) file
o Chemical Markup Language (CML) files
o Build graphically with an interactive molecule editor
o 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:
o Molecular orbitals (AO’s, MO’s, or LMO’s)
o Total Electron Density
o Density differences
o Molecular Electrostatic Potentials (MEPMaps)
* Basic input file generator for GAMESS
* OpenGL used for high-quality 3D rendering
* Support for molecular symmetry
o Generate symmetry dependant atoms
o Determine symmetry unique atoms
o Automatically determine the list of supported point groups for a set of coordinates.
o Rotate coordinates into the proper principle orientation
o Display symmetry operators for many point groups
* 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, POV-Ray, Flash Movies and QuickTime movies.
What’s new in this version:
* Added prototypes section to the build pallet. This includes a set of prebuilt structures (including effective fragments) and the ability to add your own.
* Reworked the Surfaces window to fix several issues with editing text and appearance. Surfaces are now selected via a pull-down menu near the top of the window rather than the list at the bottom.
* Fixed bug with AU units in MolDen files.
* Fixed bug in the internal coordinates view of the coordinates window where the coordinates where sometimes not editable.
* NEW feature in the Coordinates window allowing the coordinates to be reordered. (Select one or more coordinates and then choose the “Change selected atoms order…” menu item.)
* Fixed several bugs related to the 2nd y-axis in the energy plot and its associated preferences.
* Fixed bug in the computation of UHF densities.
* Improved handling of effective fragments such that EFPs are now punched out to EFRAG groups.
* Added option (View->Display Style->Show Effective Fragments as Wire Frame) to show EFP atoms in wireframe mode.
* Added POV-Ray export support.
