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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(at)unimi.it http://www.ddl.unimi.it |