New Features in 2.9
- Support for plotting localized orbitals.
- Support for excited state densities and orbitals (NTOs, attachment/detachment densities).
- Support for Freezing String calculation setup and analysis.
New Features in 2.8
- Export of POV-Ray scene files
- Clipping plane for surfaces
- Expanded molecule library
- Export of spectra (NMR, IR, energy profiles)
Other Features
v2.3
- New parser library
- Mesh decimation for simplified surfaces
- Improved support for QChem 4.2
- Support for SCAN job types in QChem
v2.2
- Revamped molecular builder:
- Add atoms, functional groups, EFPs and entire molecules
- Extensive and extensible library of molecules and fragments
- OpenGL shader support:
- Allows greater configurablity of appearance
- Users can add their own shaders.
- ESP plotting from a Distributed Multipole Analysis (from Q-Chem output file)
- Animation of molecular surfaces
- SGE queue system support for remote submission
v2.1
- Remote submission of Q-Chem calculations:
- PBS and Basic server types supported
- Configurable submission and job control
- All communication occurs over secure SSH channels
- Support for multiple servers
- Support for generating movie files:
- OS X version uses native QuickTime support to generate .mov files
- Windows and Linux versions generate multiple
image files that can be combined into a movie
file using third party software of your choice
v2.0
- Ability to set geometric constraints including bond
lengths bond angle and torsions. Constraints are passed
to the MM minimization routine and also the Q-Chem input file
- Plotting of the dipole direction
- Molecular information panel which includes:
- Numbers of electrons and atoms
- Molecular weight
- Point group symmetry
- Chemical formula
- Ability to plot surface properties:
- ESP from atomic charges
- Custom property from Cube file data
- Customization of color gradient
- Fast pseudo density surface generation:
- van der Waals surfaces
- Promolecule density
- Superposition of Ionic Densities (SID)
- Ability to reorder atoms
- New animation engine allows for smooth transition between geometries
v1.0
- Free-form builder with integrated molecular mechanics
minimization for structures
- Read and write a variety of molecular formats thanks to
the OpenBabel library. These include
- Cartesian coordinates (.xyz)
- Formatted checkpoint files (.fchk)
- Protein database files (.pdb)
- Cube data files (.cube)
- Q-Chem input and output files (.inp, .out)
- SymMol integration allows nearby structures with higher
symmetry to be found
- Four model views including CPK, VDW, tubes and
wireframe
- Comprehensive Q-Chem input file generator
- Visualization of molecular orbitals and densities,
including transparency
- Fast surface generation for multiple molecular orbitals
- Animations:
- Normal mode vibrations
- Optimization pathways (requires Q-Chem output file)
- Intrinsic reaction coordinate (IRC) pathways
(requires Q-Chem output file)
- Hierarchical Model View showing data structures in an
intuitive way and allowing multiple molecules to be viewed
- Full-screen mode for demonstration
- History view allowing multiple levels of undo
- Add atoms, functional groups, EFPs and entire molecules
- Extensive and extensible library of molecules and fragments
- Allows greater configurablity of appearance
- Users can add their own shaders.
- PBS and Basic server types supported
- Configurable submission and job control
- All communication occurs over secure SSH channels
- Support for multiple servers
- OS X version uses native QuickTime support to generate .mov files
- Windows and Linux versions generate multiple image files that can be combined into a movie file using third party software of your choice
- Numbers of electrons and atoms
- Molecular weight
- Point group symmetry
- Chemical formula
- ESP from atomic charges
- Custom property from Cube file data
- Customization of color gradient
- van der Waals surfaces
- Promolecule density
- Superposition of Ionic Densities (SID)
- Cartesian coordinates (.xyz)
- Formatted checkpoint files (.fchk)
- Protein database files (.pdb)
- Cube data files (.cube)
- Q-Chem input and output files (.inp, .out)
- Normal mode vibrations
- Optimization pathways (requires Q-Chem output file)
- Intrinsic reaction coordinate (IRC) pathways (requires Q-Chem output file)
