The new VEGA ZZ 2.4.0 release with OpenCL support is available for download. The new features are:
- OpenCL acceleration for surface and Virtual logP calculations. The OpenCL support is available for all VEGA releases (ZZ for Windows x86, command line for Windows x86, x64 and Linux x86, x64).
- SMILES loader, saver and editor.
- Bond length check.
- New interaction analysis tool.
- MassTools: mass spectrometry plug-in (available in a separated setup) for database searches to identify molecules by monoisotopic mass and isotopic distribution.
- Pockets: plug-in for the detection of the protein pockets. It uses the fpocket software developed by Vincent Le Guilloux, Peter Schmidtke and Pierre Tuffery.
- MDL Mol and SMILES copy to clipboard.
- Possibility to set the probe radius when the volume or the volume diameter is calculated in the trajectory analysis tool.
- Selection of nucleic acid backbone.
- 10 bit output for each color channel (special graphic card and monitor are required).
- Mopac interface updated.
- Fix: HyperDrive DFT routines when executed by more than two threads.
- AutoDock 4.2.3 is now included in the package (Win32, Linux x86 and Linux x64 versions).
- New system variables: IsoDist, Smiles.
- New extended commands: AtmInvChirality, BeginCalc, DbGetRowID, EndCalc, IsoDist, Score, SaveMolDlg, SelProx, SrfRename, TrjCurEne, Turbo, UndoPush, UnSelProx.
- New scripts: AutoDock DLG to PDB Multimodel (convert the AutoDock DLG output to a PDB multimodel file), Protonation fix.c (fix the protonation state), SDF metadata extractor.c (extract the metadata from a SDF file), Stereoisomers.c (build all possible stereoisomers), Subset creator.c (create a database including a molecule subset from another database).
Click here to download the new packages