Chimie Théorique » QMX

h1. Introduction

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

h1. Installation

h2. ASE [[ASE]]

* based on Version 3.4.1.1765
* LAMMPS interface from the developer version

h2. [[Required Programs]]

* Python 2.6 (http://www.python.org/download/releases/2.6/)
* 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. Manuals (Development @ENS)

* *[[Embed]]* - the atomic system (Cluster : System)
* *[[Qmx]]* - the combined potential energy surface (QM : MM)
* the modified *[[Turbomole]]* interface

h1. How to quote

* ASE
* QMX