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Version 18 (Torsten Kerber, 18/03/2011 20:23)

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h1. Introduction
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QMX is an QM/MM Embedding Scheme for ASE (https://wiki.fysik.dtu.dk/ase/ase/atoms.html)






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h1. Installation






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h2. [[Required Programs]]






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* Python 2.6 (http://www.python.org/download/releases/2.6/)






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* NumPy (http://numpy.scipy.org/)






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h2. Checkout the latest version






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<pre>






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svn checkout  https://forge.cbp.ens-lyon.fr/svn/qmx






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</pre>






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h2. Install the Program (in qmx directory)






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install for all users (admin rights might be required)






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<pre>






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python setup.py install






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</pre>






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install for single user only:






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<pre>






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python setup.py install --user






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</pre>






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h1. Manuals






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* *[[Embed]]* - the atomic system (Cluster : System)






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* *[[Qmx]]* - the combined potential energy surface (QM : MM)






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* the modified *[[Turbomole]]* interface






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* the *[[LAMMPS]]* interface






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h1. How to quote






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* ASE 






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* QMX