QSAR - VEGA1.5.0

Dear CCLers,

we are glad to announce the new release of VEGA1.5.0
(http://www.ddl.unimi.it/), our well known program to convert, manage and
visualize of 3D structures for several platforms (Win32, Linux, Irix,
AmigaOs).
We consider this release a significant breakthrough in the development of
this program.
Among the several features added in VEGA1.5.0, the most important are:
1. merging function, that allows format conversion transferring only
selected information types from one file to another;
2. a powerful tool to build solvent box and solvate any molecule adding the
ions.
3. a 3D molecular editor with add, remove, change atom capability and bond
manipulation (add, remove, change, connectivity rebuilder and bond type
finder).
4. PSF X-Plor topology saver

The full list of the significant new features of this version are:

- PDB 2.2 loader and saver.
- Experimental PSF X-Plor topology saver.
- Improved GAMESS support.
- Added the capability to read the connectivity and the bond types of
Alchemy, CSSR, MDL Mol, Mol2, PDB (including all subformats), QMC and IFF
file formats.
- Ultra fast connectivity routine.
- Read & write substructure record in Mol2 file format.
- New trajectory file formats: Quanta conformational search (CSR), ESCHER
Next Generation solutions.
- Added the lipole measure (Broto & Moreau, Ghoose & Crippen) in the
trajectory analysis.
- Support of multiple chains in IFF file format.
- Bond, CFF91, CHARMM 22 for nucleic acids, CHARMM 22 for proteins, H-bond,
MM2, MM3, force field templates.
- The atom type length is expanded from 4 to 8 characters.
- Added acetone, ammonia, chloroform, dicloromethane, formaldehyde, methane,
methanol octanol-water solvent clusters.
- Basic 3D molecular editor with add, remove, change atom capability and
bond manipulation (add, remove, change, connectivity rebuilder and bond type
finder).
- Molecular similarity toolbox (molecular superimposition).
- Change torsion dialog box.
- Solvent cluster builder.
- Add ions function.
- Merge file function. You can merge two files specifying the parts to keep
or discard (e.g. coordinates, atom types, atomic charges, etc).
- ClustalX plugin.
- Atom constraints dialog box for dynamics simulations (e.g. NAMD).
- 3D interactive monitors for distance, angle, torsion, angle between two
planes.
- World relative translation and rotation of each molecule.
- Open/save in selection tool (trajectory analysis).
- Select molecules and select segments dialogs.
- Remove molecules and remove segments dialogs.

Giulio Vistoli & Alessandro Pedretti
---------------
Giulio Vistoli
Istituto di Chimica Farmaceutica e Tossicologica
Viale Abruzzi, 42
I-20131 Milano
Italia
Tel. +39-02-50317545
Fax +39-02-50317565
giulio.vistoli[A]unimi.it
http://www.ddl.unimi.it
Received on 2003-06-24 - 05:17 GMT