Historique

Wiki

Version 13 (Torsten Kerber, 18/03/2011 19:53) → Version 14/32 (Torsten Kerber, 18/03/2011 19:55)

h1. Introduction

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

h1. Installation

h2. Required Programs

* Python 2.6 (http://www.python.org/download/releases/2.6/)
* [[NumPy]] [NumPy] (http://numpy.scipy.org/)

h2. Checkout the latest version

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

h2. Install the Program (in qmx directory)

install for all users (admin rights might be required)
<pre>
python setup.py install
</pre>

install for single user only:
<pre>
python setup.py install --user
</pre>

h1. How to quote

* ASE
* QMX