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The initial release of Brabosphere contains only a fraction of the functionality I have in store for it. Below you can find a list of things I would like to implement. Once again your input is valuable in giving me pointers to which items are more inportant than others. When submitting feature requests, you can also submit features that are already present in the roadmap so I know they are important and to be implemented first. I don't want to waste time developing stuff no one finds any use for.

These are the new features currently under development (and normally already available from SVN):

  • Visualisation of extra atomic and molecular properties:
    • 3D density isosurfaces visualized with color mapping using a second density grid.
    • Volumetric rendering of the 3D density (a first in this field!).
    • 2D slices of 3D density grids.
    • Densities/molecular orbitals from gOpenMol .PLT files as produced by e.g. Turbomole (and gOpenMol of course).
  • Unlimited undo/redo/repeat functionality per calculation.
  • Easier loading of coordinate files.
  • Support for reading Molden coordinate files.

Now, on with the list of planned features:

  • Molecule builder:
    • Addition of a library of molecular fragments for the quick construction of larger molecular systems
    • Extraction of coordinates from other types of files not supported by OpenBabel
    • Addition of coordinates from file to the existing coordinates
    • Manual renumbering of atoms
    • Generation of solvent boxes
  • An extended atom selection interface allowing complicated selections/deselections based on:
    • Atom index (number)
    • Atom type
    • Bonded (directly and/or indirectly) atoms
    • AND, OR and NOT functionality
    • Distance
  • Visualisation of extra atomic and molecular properties:
    • Hydrogen bonds
    • Multipoles
    • Crystal unit cell
    • Animated vibrational modes
    • Molecular surfaces like MEP, Connolly, Van der Waals and Solvent Accessible surfaces
    • Densities/molecular orbitals from other quantum mechanical programs
    • Graphing of results
  • Visualisation of the molecular system itself:
    • Extra rendering types for atoms, bonds and forces
    • Different rendering types in one system (by selection)
    • Recoloring of atom types
  • Speed optimizations, primarily for the fast rendering of molecules and properties in the 3D scene
  • User interface:
    • Add functionality to hide and/or remove the status window and progress bar from a calculation window
    • Development of a new QextMDI-like library for multi-MDI fuctionality with nicer graphics
    • Adding other languages besides English
    • GUI for other quantum mechanical programs
  • Addition of new types of calculations:
    • Harmonic frequencies
    • Molecular crystal models: Point Charge and Supermolecule models.
    • Molecular Dynamics
    • Intrinsic reaction coordinate
    • PES-scan
    • Counterpoise/BSSE corrections
  • Interfaces to BRABO tools like ABC, HKL, Potdicht, Refine, Startvec, and some conversion tools
  • For the 2D density map interface:
    • Show in black&white for better reproduction in journals
    • Export in vector graphics format (SVG, WMF, or similar)
    • Antialiased lines
    • Read 2D slabs from a cube file (and other density file formats)
    • Show them in the 3D view of the molecular system
  • Procedures for the construction of starting vectors from the core-hamiltonian, the promolecular density, a converged density or using Molsplit.
  • Implementation of a client-server model in which a calculation can be prepared and post-processed on a PC running Windows/Linux/MacOS while the actual calculation can be carried out remotely on a workstation without graphical capabilities.
  • A Set as default option for all windows
  • Extra functionality for the Global Setup like, for example, a comment page
  • Templated calculation setups, for example: Automatically increase all convergence parametes in 'Energy & Forces' and 'Geometry optimization' when configuring a Frequencies calculation.

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