Announcement: BALL 1.0pre2

We are happy to announce BALL 1.0pre2, the next step towards the long-promised 1.0 final. It took us much longer to get to this stage than initially anticipated, as we decided to add the new visualization code to the 1.0 release. 1.0pre2 is now (at least in terms of visualization) what was planned for 1.1 and is actually quite a major step up from 1.0pre1, mostly thanks to Andreas Moll who rewrote most of the visualization code. We expect the 1.0 pretty soon after 1.0pre2 because we will not add any further features. What is remaining for 1.0 are only bug fixes, compilation problems on some of our platforms, and required updates in the documentation, so we are confident to get it out pretty soon.

What's new

• All new and shiny: we did a major code overhaul of almost all visualization classes
• Multi-threaded: you can run MD simulations, energy minimizations in the background, models can be computed in the background
• User interface
  • Separate widgets for managing structures and representations of structures
  • Mousewheel support, customizable mouse sensitivity
  • All widgets are now dockable
  • OpenGL code has been accelerated significantly
• Representation of molecular structures
  • Surfaces: computation of solvent-accessible and solvent-excluded surfaces has been accelerated
  • Cartoon model for secondary structures has been added
  • Additional coloring modes (secondary structure, occupancy, ...)
  • Image export to PovRay or as PNG
  • Simplified enabling/disabling of representations
• Peptide builder: construct a peptide/protein from its sequence
• Molecular mechanics
  • Simulations are now possible using AMBER or CHARMM force fields
  • Replay/animate trajectories
  • All force field options can now be set through the user interface
• Cut and copy of molecular structure and parts of these
• Selection of kernel objects with boolean expressions
• Improved electrostatics calculations with finite-difference Poisson-Boltzmann solver (FDPB) and visualization of electrostatic potentials (coloring, isopotential surfaces)
• Loading of molecules from the command line
• Calculation and visualisation of H-bonds
• DSSP algorithm for secondary structure determination

Platforms

We have tested 1.0pre2 on the following platforms:

• Linux/i386 w/ g++ 3.2.x/3.3.x
• Linux/i386 w/ Intel C++ 8.0
• Solaris/SPARC w/ g++ 3.2.1
• IRIX w/ CC 7.3.2.1m