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Installation
The Binary Distribution requires some knowledge of the Linux/Unix environment. The following set of steps will show you the types of commands you will need to execute in order to properly install DivCon.
- The distribution is found within a tar.gz file. This file must be uncompressed in order to install the application. To begin, put the tar.gz file in a place where you like it. Anywhere will do, but a good place for it may be /usr/local. Once you put the file in /usr/local you will need to type the following:
% tar -zxvf divcon-<platform>-<version>.tar.gz
- Once the file has decompressed, it is ready to become part of your environment. This will require the addition of the $CHEMIXDIR environment variable along with the sourcing of an environment file (chemix.sh or chemix.csh). By adding two lines to your .bashrc file (for the bash shell) or .cshrc file (for the csh or the tcsh shells), you will be able to access DivCon features. You should execute the following in order to (a) find the correct installation directory and switch to the bash shell, (b) set that installation path in both .bashrc and .cshrc, and (c) source the correct QuantumBio supplied environment file. The install.sh file within the DivCon root directory is provided for this purpose. It will set the $CHEMIXDIR variable and allow the correct files to be sourced upon login. Note: this install.sh script will need to be executed for each user.
% cd divcon-<platform>-<version> ; ./install.sh
- Now simply re-login to make sure that environment features have taken. Once you re-login, you should be able to run the following test. This test will simply check the environment, and run the prep characteristics of the simulation without actually performing any of the quantum mechanics calculation.
% cd $CHEMIXDIR/Examples/1PEF
% divcon -i 1PEF.mol2 -test
- If you have not installed a license file, the above test will fail with a statement that an license file must be obtained. Contact sales@quantumbioinc.com to purchase a license file. Once you have received a license file from QuantumBio, you may install the file with a simple move statement.
% mv license-file $CHEMIXDIR/etc/license
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