Giới Thiệu · MacMolPlt
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:
- 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
- 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.
có gì mới trong phiên bản 7.3 · MacMolPlt
Several enhancements have been made to the display code. Options have been added to the 3D Pane of the prefernces for smooth shading with and without shadows.
Added rudimentary support for Mopac files.
Added option to toggle visibility of ab initio, MM, and EFP atoms.
Improved support for Model Core Potentials.
Added a hook in the input builder for the new GAMESSQ program.
Improved the PDB file parser.
