This is a collection of charge transport tutorials using the 
VOTCA-CTP package, http://www.votca.org

Python-based visual tutor can be run using tutorial.py
It requires Python with the wx package installed.

All tutorials contain a run.sh with a simple workflow example.

Charge transport in Alq3 (alq3 folder)
 
	alq3/MD_FILES	gromacs configuration and topology of 512 molecules
	alq3/QC_FILES	gaussian ZINDO orbitals and optimized molecules
	alq3/MP_FILES	gdma output - partial charges and polarizabilities for a neutral molecule and cation

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The development of VOTCA is mainly funded by academic research grants.
If you use this package, please cite the following paper:

Microscopic simulations of charge transport in disordered organic semiconductors,
V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko,
J. Chem. Theory Comput., 2011, 7 (10), pp. 3335–3345

Please post questions in the google discussion group at
http://groups.google.com/group/votca-ctp

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Note for developers: changes in the tutorial.py will be overwritten by tutor.wxg in the wx folder.