New Features in AGUI 10
- Establish and Manage Custom Fragment libraries
- Redundant Coordinate Editor
- Atom Group, Atom List and Atom General Selection Dialog Boxes
- Multiple Molecule Views
- Job Schemes This powerful feature has been greatly improved and expanded. A flexible and powerful Schemes Editor now manages and creates user-defined Schemes.
- Molecular Orbital Level and Shape Viewer Powerful MO dialog for easily and quickly viewing MO energy diagrams and the shape corresponding MO.
- Visualization of New Surfaces AGUI will now plot surfaces that result from performing operations on cube files from both AMPAC and Gaussian, such as adding and subtracting.
- Static Vector Display of Vibrational Modes Arrows centered on each atom are displayed, providing a static picture of a vibration.
- Display Dipole Moments as Vectors The overall dipole moment for a molecule may be represented by a single arrow superimposed on the 3D molecular structure.
- Mapping of 2D Property Contours Isovalues from any cube file for any property can be mapped as a series of onto a user-defined 2D plane.
- Positioning of Molecules These new tools are part of the main window and position molecules precisely in the View Window.
- Customize The Appearance of Plots and Spectral Displays A variety of labels can be added or changed on various plots.
- Display Molecular Properties on Plots Values and labels for properties can be added to the View Window.
- Display Two-Coordinate Reaction Results The 3D surface from a 2-coordinate potial energy surface scan is plotted where two of the axes are the reaction coordinates and the third is energy.
- Movies! Animations of vibrations or reaction progress can be save as GIF movie files.
- Stereochemistry The absolute configuration for each chiral center (automatically detected) in the molecule can be displayed. Additionally, the molecule may be inverted through a mirror plane.
- Powerful Tools for Manipulating Protein Data Bank Files New capabilities for dealing with pdb files have been added including multiple options for setting input options, comprehensive new dialog boxes for selecting residues and secondary structures.