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