2. Installation and activation

To install the VEGA ZZ package, run the setup file (Vega_XX_Setup.exe) with administrator rights and follow the installation wizard. If you installed a firewall software, you must configure it, granting the network access to VegaZZ.exe and  REBOL.exe.
After the setup, run VEGA ZZ to begin the activation procedure needed to unlock the software: the activation is totally FREE.

Follow the procedure shown in this window:

 

 Activation window

 

Please remember that the activation key is generated starting from the product key. The product and the activation keys are personal and they work with a specific PC/workstation only. You can't activate more than one PCs with the same activation key because each PC has a different and unique product key. The activation expires after 1 year for non-profit academic users and after 30 days for business companies. After this time it's possible to request another activation key. The two activation types can be selected during the registration procedure. The Authors can change the licensing method in any time on their own decision. The business companies can't access to the collaborative support without purchasing the Support Pack (available requesting it to the Authors): help or new feature requests will be trashed if they are submitted by companies without Support Pack. The Authors spent a lot of time to develop a software that, in some cases, includes better features and performances than several commercial packages. We request a little contribution to companies in order to continue the VEGA ZZ project otherwise destined to end in the near future.

 

2.1 Installation of optional components

The optional components require to pre-install VEGA ZZ on your PC. Some components aren't included because they may be not useful for all users and/or require a separate license agreement.

 

2.1.1 OpenCL acceleration

The HyperDrive library, that is the calculation core of VEGA, can take full advantages of the OpenCL enabled devices (GPU and accelerators). Although your PC has OpenCL device, it may be necessary to enable its support, installing suitable drivers. For more information about the OpenCL installation, click here. The performance boost could be amazing as reported in the following test:

 

System configuration:

AMD Phenom II X4 955 quad core 3.2 GHz,  4 Gb DDR3 Ram, Sapphire/ATI HD5770 1 Gb DDR5 PCIe card

 

Software for the test:

Windows 7 Professional x64, VEGA ZZ 2.4.0, HyperDrive 2.0 for K8 and more CPUs.

 

Type of test:

MEP surface calculation (Type: MEP, Dots, Probe Rad: 0, Density: 10) of the inositol monophosphate dehydrogenase (8598 atoms) which file name is impdh.pdb.bz2 and it's placed in the ...\VEGA ZZ\DemoZZ directory.

 

Test results:

The results are approximated and indicative for the performance boost.

 

Calculation mode

Time

(seconds)

OpenCL GPU ~1
OpenCL CPU (GPU emulation) 11
CPU 4 cores 28
CPU 3 cores 37
CPU 2 cores 56
CPU 1 core 111

 

2.1.2 VEGA ZZ Live CD Creator

VEGA ZZ Live CD Creator is a software developed to create live distributions starting from the VEGA ZZ files installed in your PC. A live distribution is an auto-starting CD or pen drive  that allows to use VEGA ZZ without installation and activation. In this way, you are able to use VEGA ZZ everywhere. To install it, you must choose the Live CD Creator component during the software setup.

 

 

2.1.3 MOPAC 2016 installation

The VEGA ZZ package includes MOPAC 7.01-4 for semi-empirical calculations, but it's possible to use the latest MOPAC 2016 that, if correctly installed, is automatically detected by VEGA ZZ. For copyright reasons, Mopac 2016 isn't included in the package but it can be obtained at http://openmopac.net.
Please follow these steps for a correct installation:

WARNING:
If you install pre-2016 Mopac versions, VEGA ZZ gives the priority to the newest one (e.g. Mopac 2016).

 

 

2.1.4 NAMD installation

NAMD 2 is a parallel molecular dynamics software designed for high-performance simulation of large biomolecular systems. VEGA ZZ includes a user-friendly graphic interface making easier the use of this powerful package. To install NAMD, follow this procedure:

 

2.2.6 PLANTS installation

PLANTS docking software is not included in VEGA ZZ package and to install it, you must follow these steps:

Now PLANTS is ready to run in VEGA ZZ environment.

 

WARNING:

If you installed the 1.1 version built by Mingw32, it's strongly recommended to patch it by running Patch bin 1.1 script. To do it, select File Run script in the main menu (for more information click here), expand the script tree at Docking, thus at PLANTS level and finally double click Patch bin 1.1.c.

 

 

2.2.5 X-Score installation

X-Score 1.2 or 1.3 for Windows is not included in VEGA ZZ package, but is required to run some scripts such as X-Score.c and Rescore+.c. To intall X-Score, follow these steps: