BALL - Biochemical Algorithms. What is BALL? Rapid Software Prototyping can significantly reduce development times in the field of Computational Molecular Biology and Molecular Modeling.
BALL (Biochemical Algorithms Library) is an application framework in C++ that has been specifically designed for this purpose.
BALL provides an extensive set of data structures as well as classes for Molecular Mechanics, advanced solvation methods, comparison and analysis of protein structures, file import/export, and visualization.
BALL has been carefully designed to be robust, easy to use, and open to extensions. Especially its extensibility which results from an object-oriented and generic programming approach distinguishes it from other software packages.
BALL is well suited to serve as a public repository for reliable data structures and algorithms.
Based on BALL we have developed a stand-alone tool for molecular visualization, BALLView.
BALLView makes the broad functionality available through an integrated user-friendly GUI. BALLView is a free molecular modeling and molecular graphics tool. BALLView offers fast OpenGL-based visualization of molecular structures, calculation and visualization of electrostatic properties (FDPB) and molecular mechanics methods (minimization, MD simulation using the AMBER and CHARMM force fields).
Requirements:
· An installation of Trolltech`s Qt3 C++ framework (a download bookmark for an Qt3.3.5 installer for Mac OS X is provided).
What`s New in This Release: [ read full changelog ]
Buildsystem:
· Removed the old autotools based build system
· Many fixes to the new CMake based build system
· Visual Studio 2010 support
· GCC 4.5 support
Core:
· Added a linear algebra library (experimental)
· Added support for reading BMRB files as used for NMR
· Implemented chemical shift prediction (ShiftX like)
· Added a NameConverter class to switch between atom naming standards
· Support for reading Antechamber files
· Added crystallographic data structures
· Added NamedPropertyIterator
· Extended QSAR code
· Merged support for the MPI interface
· Removal of the static atom attributes vector (prevents crashes resulting from certain usage patterns)
· Rewrote the SDGenerator
· Optimized memory footprint of HashGrid
· Improved performance and memory footprint of SES generation
· Introduced various convenience functions in core classes (System::getProtein, Protein::getResidueByID, ...)
· Support for alternative location markers in PDB files
· Support for crystallographic information in PDB files
· Improved MOL2 parser (...
