Brabosphere is an OpenSource program for the 3D visualisation of molecular systems and their properties. Brabosphere's name is derived from the quantum mechanical program package BRABO (developed at the Structural Chemistry Group of the University of Antwerp) for which it acts as a graphical frontend.
It can also be used for the analysis and visualisation of the data resulting from this type of calculations. In that respect, results from some other quantum mechanical applications will also be accepted.
For quick viewing of molecular structures, the program CrdView is being developed, acting as a replacement for Xmol and allowing command line conversion between a multitude of coordinate file formats.
Here are some key features of "Brabosphere":
· Atoms can be added and positioned using absolute or relative cartesian coordinates and internal coordinates.
· They can, of course, also be deleted
· Atoms or groups of atoms can be moved using mouse/keyboard or by giving the exact values.
· Groups of atoms can be rotated around their center of mass.
· Bonds, valence angles and torsion angles can be altered using the mouse/keyboard. Calculating torsion potentials has never been easier!
The following properties can be visualised in the 3D windows:
· Element type and index
· Mulliken or stockholder's charges
· Atomic forces
· An unlimited number of 3D density isosurfaces with different colors and transparency settings
· Calculations are saved in the Chemical Markup Language (CML) format, the XML-based chemistry format of the future.
The following types of BRABO calculations can be set up:
· Single point energy
· Energy and forces
· Geometry optimization
· The calculation settings can be changed in extreme detail with an interface allowing the addition of new keywords and options. Generated input files can be reviewed before execution.
· An easy interface is provided for showing all output files created by a calculation.
· 2D electron density map files created by BRABO's Potdicht program can be visualized in high quality in a variety of ways. Regions can be analyzed for extrema in the density.
· 3D hydrogen-like orbitals can be calculated analytically for all elements and visualized using isodensity and scatter plots.
· MDI: Brabosphere can open an unlimited number of calculations and present them in the native Multiple Document Interface of each platform. One can switch between the Windows MDI mode, the UNIX Toplevel mode and the tabpage mode, even while the application is running.
· Open Babel