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## How to install virtual screening Lab (vsLab)
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## 2009 July - version 1.0 
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## c Nuno Sousa Cerqueira
## nscerque@fc.up.pt
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How to install vsLab:

This program can only be installed in LINUX and MAC operating systems, due to the limitations of the autodock suite.
Installation in Windows will be available when possible.

## Two programs must be installed in the operating system in order to run vsLab:

 * The program VMD 1.8.7 or after ( http://www.ks.uiuc.edu/Research/vmd )
 * The sqlite database engine  ( http://www.sqlite.org/ )


The first program can be easily installed with the tutorials available in the site.
The sqlite database engine is generaly installed in all LINUX systems (to see if it is installed just write in the terminal: sqlite)
If it is not installed you can install easily writing the folowing command in the terminal:

	Ubuntu: sudo apt-get install sqlite
	Fedora: yum install sqlite
	MacOs : Already on the operating system (or if not try mac ports)

## To install vsLab just follow the follwing steps:

1) Extract the file vsLab.tar.gz 

	tar -xvzf vsLab.tar.gz

2) run the program install.tcl and follow the instructions after the execution of install.tcl :

	cd vsLab
	tclsh install.tcl


3) after the instalation process you can run vmd and find the vsLab plug-in the menu: Extensions»Modelling»virtal screening Lab



## Using vLab for virtual screening campaings

When you use VLab to run virtual screening campains the program will block until the calculation is finish.
In order to prevent this to happen you can run the plug-in under the shell. For this purpose you just have to tun the follwoing command:

vmd -dispdev text 


Then execute the program on the VMD shell:

::VsLab::Shell $database


where $database should be substituted by the path of the database



## Contacts for help

If you are having problems during the  instalation or running vsLab please contact:

	Nuno Sousa Cerqueira
	e-mail: nscerque@fc.up.pt


Have fun :)


