The new VEGA ZZ 2.3.2 release is available for download. The new features are:
- GriDock: structure-based virtual screening software.
- PDBQT multimodel trajectory loader (for AutoDock Vina).
- Real time bump check.
- Added the feature to save the calculated hydrogen bonds in CSV and DIF formats.
- SQLite 3 database engine: it allows not only to store molecules, but also their properties that are calculated on-the-fly by VEGA ZZ for faster searches.
- VEGA command line: now you can extract the frames from a trajectory file (-m Extract option).
- SketchEl 2D molecular editor.
- Unselect apolar hydrogens.
- Calculation of isotopic distribution (isotopic pattern).
- Support for NAMD 2.7.
- Experimental Linux support. The setup is able to detect when VEGA ZZ is installed on a Linux/Wine system enabling specific optimizations.
- Faster memory manager: it allows more responsive feedback.
- Improved the CTorFind command. For this reason, the syntax was changed.
- DMSO solvent cluster.
- CHARMM 36 force field for small molecules.
- Fix: error report when the Mopac calculation stops for an error.
- Fix: IFF loader access violation when the file contains H-bond monitors.
- Fix: Mopac extended command. Now select the correct executable version.
- Fix: TrjWrite behaviour with invalid handles.
- Fix: the AutoDockReceptor.c script checks the maximum number to grid points for each dimension and sets it to 61 increasing the grid spacing in order to avoid to exceed the AutoDock/AutoGrid limits.
- Fix: HyperDrive potential problem in the multithreading kernel (HD_WaitBarrier()) when a large number of CPUs is used.
- GriDock manual and tutorial.
- PowerNet plug-in: interface for Java applets.
- New extended commands: Build3D, MenuEnable, MovieAdd, MovieClose and MovieCreate.
- New scripts: AutoDockKi calculator.c (evaluate the Ki and the interaction energy of a ligand - receptor complex), AutoDock/Box calc.c (calculate sizes and center coordinates of the box used for docking studies), BuildCoordinate transformation.c (apply the transformation matrix to the atomic coordinates), ExamplesBenzene.htm (build a benzene ring), ExamplesCommand console.htm (control VEGA ZZ by JavaScript), MovieMovie Maker.c (create a move of a spinning molecule), Protein toolsFred2 score.c (calculate the interaction score of a ligand - receptor complex).
- Updated the gl2ps library to 1.3.3.
