Tools

Molecolab produces a wide variety of computational tools, modules and tutorials, that may be of interest to you.
This page introduces their features and usage.

 

Work in progress

 

What are the Molecolab Tools?

The Molecolab Tools belong to three different families.
Click on each family to view a lilst of the tools available.

  • The General Tools include programs and scripts to create input files, extract, analyse and visualise data from output files. They can be generally used as stand-alone programs.
  • The Tools for Gaussian users are specifically designed to be of help to Gaussian users. They interface with the standard versions of the program. A working version of the Gaussian code is required.
  • The External Modules are modules that interface with the Gaussian package.
  • Molecolab also produces tutorials and whitepapers serving as guides to non-standard calculations.
How can I get the Molecolab Tools?

All tools are available upon request.
Please send an email to Benedetta Mennucci at benedetta.mennucci@unipi.it

Tutorials and whitepapers are available for free. Just follow the link.

How should I use the Molecolab Tools?

If you use a Molecolab Tool, please cite it appropriately as described in the relative documentation.

All Molecolab Tools are free software; you can redistribute them and/or modify them under the terms of the GNU General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.
Molecolab Tools are distributed in the hope that they will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU General Public License for more details.

 

http://xkcd.com/1513/