Subject: Announcing VEGA 1.3.0 Standard & OpenGL Editions

From: "Giulio Vistoli" <[email-masked]>
Date: Tue, 18 Sep 2001 14:01:44 +0200

Dear CCLers,
we are glad to announce that the final 1.3.0 release of VEGA package is now
ready for free download on our web server (http://users.unimi.it/~ddl).

VEGA was developed to create a bridge between most of the molecular software
packages, like Quanta/CHARMm, Insight II, MoPac, BioDock, etc. In this tool
have been also implemented some features that are useful to analyze, display
and manage the 3D structures of molecules.

The most important features implemented in VEGA are:

- Several file formats supported for input and output.
- Multiple files load for assemblies creation.
- Atomic charge attribution.
- Force field attribution.
- Calculation of molecular surfaces.
- Calculation of ligand-receptor interaction energy.
- Evaluation of logP and lipole.
- Dynamic trajectory analysis.
- Molecule solvatation.

Available OpenGL packages:
- VEGA Win32 1.3.0 OpenGL Edition.

Available standard packages:
- VEGA AmigaOS 1.3.0
- VEGA Linux x86 (1.3.0)
- VEGA Silicon Graphics IRIX 6.x (1.3.0)

The VEGA OpenGL version allows to visualize 3D molecular structures in
several draw mode (wireframe, CPK solid & wireframe, Van der Waals solid &
wireframe) using an high optimized graphical engine.
The VEGA OpenGL can calculate and display any type of molecular surface: Van
der Waals, surface accessible to solvent (SAS), molecular electrostatic
potential (MEP), hydropathicity surface (ILM), molecular lypophilicity
surface (MLP), etc. Each surface can be colored in several modes (by atom,
by molecule, by property, custom).

The most significant features are:

**** 3D Graphics ****

- Strong  hardware acceleration (depending on your graphic card).
- 3D molecule view (wireframe, CPK wireframe, CPK solid, VdW wireframe, VdW
solid).
- 3D surface view with most coloring methods (property, atom type and
custom).
- 3D object manipulation.
- Lighting (available with hardware acceleration only).
- Smooth animations.
- Color properties.
- Labels (atom name, element, atom type, atom number and atomic charge).
- Mouse control for rotations, translations, scale operations and
animations.

**** Graphic User Interface ****

- All VEGA functions are available trough menu and/or requesters.
- Extended menu with accelerators.
- Context menu.
- Buttons, radio buttons, combo boxes, list boxes, check boxes and sliders.
- Copy & Paste operations.
- Integrated Html help.

**** Calculation Tools ****

- Analysis of molecular dynamics trajectory files.
- Graphic interface for BioDock 3.0.
- Graphic interface for MoPac 6 (included in the package).
- Molecular properties.

**** Extra Tools ****

- Integrated Mini Text Editor.
- Integrated Graph Editor.
- Task manager.

**** External Tools ****

- File decompressor (WinDD).
- SendVegaCmd console command for batch file creation.

**** Other ****

- Communication port for batch file scripting (see SendVegaCmd utility).
- Full language localization (locale.dll).
- Pentium optimized code for maximum performances.
- Demo.

The VEGA OpenGL package was developed  for Windows 9x/ME/NT/2000 only and in
the future can be available for other operating systems with OpenGL API
support.

New features in the 1.3.0 standard and OpenGL releases:

- Data De/Compressor Engine updated: now you can pack the output with BZip2,
GZip, PowerPacker (Amiga only) and Z-Compress.
- ILM (Molecular Hydropathicity Index) surface calculation.
- Polar surface area calculation (PSA).
- HyperChem HIN loader.
- Added charge and force field check in CVFF energy evaluation.
- Connectivity routine rewritten and more fast.
- Surface routines totally rewritten for load/save operations.
- DCD analyzer can load both CRD or MSF packet files.
- Water remove option (-w) in trajectory analysis.
- Fix: gromos loader/saver.
- Fix: multiple PDBF loading.
- Fix: routine for ring search.
- Fix: CHARMm force field template.
- Fix: a little bug in msf loader.
- Fix: Mopac loader more compatible.
- Fix: solvent layer calculation.
- Linux: first official release.
- Unix: fixed water detection routine.
- Win32: fixed program path detection.
- Win32: fixed CTRL+C execution halting.
- Win32: setup program for easy insallation.
- Win32: WinDD Data Decompressor software included in the package.

Thank you for your attention.

        Giulio Vistoli & Alessandro Pedretti

--
Dr. Giulio Vistoli
Ist. di Chimica Farmaceutica e Tossicologica
Viale Abruzzi, 42
I-20131 Milano (Italy)
Tel. +39-02-58357522
Fax +39-02-58357565
E-Mail: [email-masked]
WWW: http://users.unimi.it/~ddl