Chimie Théorique » QMX

h1. Introduction

QMX is an QM/MM Embedding Scheme for Atomic Simulation Environment (ASE)

h1. Installation

h2. ASE (https://wiki.fysik.dtu.dk/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>
*or*
<pre>
python setup.py install --prefix=$HOME
</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 cite

* *ASE*
S. R. Bahn and K. W. Jacobsen
_An object-oriented scripting interface to a legacy electronic structure code_
Comput. Sci. Eng., Vol. 4, 56-66, 2002 (http://dx.doi.org/10.1109/5992.998641)
* *QMX*

h1. Examples

h1. Benchmark Calculations

h1. Published Papers