New Features in AGUI 10
- Establish and Manage Custom Fragment libraries
- Redundant Coordinate Editor
- Atom Group, Atom List and Atom General Selection
- 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.
Animations of vibrations or reaction progress can be save as GIF movie files.
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