Wiki
Version 19 (Torsten Kerber, 24/03/2011 18:25)
| 1 | 9 | Torsten Kerber | h1. Introduction |
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| 2 | 9 | Torsten Kerber | |
| 3 | 12 | Torsten Kerber | QMX is an QM/MM Embedding Scheme for ASE (https://wiki.fysik.dtu.dk/ase/ase/atoms.html) |
| 4 | 9 | Torsten Kerber | |
| 5 | 1 | Torsten Kerber | h1. Installation |
| 6 | 2 | Torsten Kerber | |
| 7 | 19 | Torsten Kerber | h2. [[ASE]] |
| 8 | 19 | Torsten Kerber | |
| 9 | 19 | Torsten Kerber | * based on Version 3.4.1.1765 |
| 10 | 19 | Torsten Kerber | * LAMMPS interface from the developer version |
| 11 | 19 | Torsten Kerber | |
| 12 | 15 | Torsten Kerber | h2. [[Required Programs]] |
| 13 | 8 | Torsten Kerber | |
| 14 | 12 | Torsten Kerber | * Python 2.6 (http://www.python.org/download/releases/2.6/) |
| 15 | 16 | Torsten Kerber | * NumPy (http://numpy.scipy.org/) |
| 16 | 8 | Torsten Kerber | |
| 17 | 1 | Torsten Kerber | h2. Checkout the latest version |
| 18 | 2 | Torsten Kerber | |
| 19 | 11 | Torsten Kerber | <pre> |
| 20 | 11 | Torsten Kerber | svn checkout https://forge.cbp.ens-lyon.fr/svn/qmx |
| 21 | 11 | Torsten Kerber | </pre> |
| 22 | 2 | Torsten Kerber | |
| 23 | 1 | Torsten Kerber | h2. Install the Program (in qmx directory) |
| 24 | 1 | Torsten Kerber | |
| 25 | 1 | Torsten Kerber | install for all users (admin rights might be required) |
| 26 | 11 | Torsten Kerber | <pre> |
| 27 | 11 | Torsten Kerber | python setup.py install |
| 28 | 11 | Torsten Kerber | </pre> |
| 29 | 5 | Torsten Kerber | |
| 30 | 11 | Torsten Kerber | install for single user only: |
| 31 | 11 | Torsten Kerber | <pre> |
| 32 | 11 | Torsten Kerber | python setup.py install --user |
| 33 | 11 | Torsten Kerber | </pre> |
| 34 | 1 | Torsten Kerber | |
| 35 | 19 | Torsten Kerber | h1. Manuals (Development @ENS) |
| 36 | 18 | Torsten Kerber | |
| 37 | 18 | Torsten Kerber | * *[[Embed]]* - the atomic system (Cluster : System) |
| 38 | 18 | Torsten Kerber | * *[[Qmx]]* - the combined potential energy surface (QM : MM) |
| 39 | 18 | Torsten Kerber | * the modified *[[Turbomole]]* interface |
| 40 | 10 | Torsten Kerber | |
| 41 | 10 | Torsten Kerber | h1. How to quote |
| 42 | 10 | Torsten Kerber | |
| 43 | 12 | Torsten Kerber | * ASE |
| 44 | 10 | Torsten Kerber | * QMX |