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

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 (depending on your local python installation):

python setup.py install --user
python setup.py 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 (http://dx.doi.org/10.1109/5992.998641)
  • QMX

Examples

Benchmark Calculations

Published Papers