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The kinetics modeling package is currently in alpha-testing and is available only via SVN. In order to For read/write access you will need to supply your SLAC unix password (contact cpo if you need read/write access to a repository)access the package install svn on your computer and issue the following command in the terminal:
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svn co svn+ssh://<username>@suncatls1suncatls1.slac.stanford.edu/<packagename>/trunk <packagename> |
where <packagename> is the name of the local directory where the module will be stored. After installing you can get the most current version of the package by going into the <packagename> directory and typing:
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svn update
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As the package is currently under development, some issues and bugs are to be expected. If you are interested in working on the module as a developer please contact Andrew Medford (ajmedfor@stanford.edu) to obtain read/write accessNOTE: Replace <packagename> and <username> above with the appropriate values.
Documentation
Descriptor based analysis is a powerful tool for understanding the trends across various catalysts. In general, the rate of a reaction over a given catalyst is a function of many parameters - reaction energies, activation barriers, thermodynamic conditions, etc. The high dimensionality of this problem makes it very difficult and expensive to solve completely and even a full solution would not give much insight into the rational design of new catalysts. The descriptor based approach seeks to determine a few "descriptors" upon which the other parameters are dependent. By doing this it is possible to reduce the dimensionality of the problem - preferably to 1 or 2 descriptors - thus greatly reducing computational efforts and simultaneously increasing the understanding of trends in catalysis.
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