Introduction¶

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

Installation¶

ASE (https://wiki.fysik.dtu.dk/ase)¶

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

Required Programs¶

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

Checkout the latest version¶

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

Install the Program (in qmx directory)¶

install for all users (admin rights might be required)

python setup.py install

install for single user only:

python setup.py install --user

Manuals (Development @ENS)¶

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

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

Examples¶

Benchmark Calculations¶

Published Papers¶