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



  • based on Version
  • LAMMPS interface from the developer version

Required Programs

Checkout the latest version

svn checkout

Install the Program (in qmx directory)

install for all users (admin rights might be required)

python install

install for single user only (depending on your local python installation):

python install --user
python install --home=$HOME

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 (
  • QMX


Benchmark Calculations

Published Papers