Wiki
Version 31 (Torsten Kerber, 04/04/2011 16:28)
| 1 | 9 | Torsten Kerber | h1. Introduction |
|---|---|---|---|
| 2 | 9 | Torsten Kerber | |
| 3 | 21 | Torsten Kerber | QMX is an QM/MM Embedding Scheme for Atomic Simulation Environment (ASE) |
| 4 | 9 | Torsten Kerber | |
| 5 | 1 | Torsten Kerber | h1. Installation |
| 6 | 2 | Torsten Kerber | |
| 7 | 21 | Torsten Kerber | h2. ASE (https://wiki.fysik.dtu.dk/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 | 31 | Torsten Kerber | install for single user only (depending on your local python installation): |
| 31 | 11 | Torsten Kerber | <pre> |
| 32 | 30 | Torsten Kerber | python setup.py install --user |
| 33 | 28 | Torsten Kerber | python setup.py install --prefix=$HOME |
| 34 | 11 | Torsten Kerber | </pre> |
| 35 | 1 | Torsten Kerber | |
| 36 | 19 | Torsten Kerber | h1. Manuals (Development @ENS) |
| 37 | 18 | Torsten Kerber | |
| 38 | 18 | Torsten Kerber | * *[[Embed]]* - the atomic system (Cluster : System) |
| 39 | 18 | Torsten Kerber | * *[[Qmx]]* - the combined potential energy surface (QM : MM) |
| 40 | 18 | Torsten Kerber | * the modified *[[Turbomole]]* interface |
| 41 | 1 | Torsten Kerber | |
| 42 | 27 | Torsten Kerber | h1. How to cite |
| 43 | 10 | Torsten Kerber | |
| 44 | 25 | Torsten Kerber | * *ASE* |
| 45 | 22 | Torsten Kerber | S. R. Bahn and K. W. Jacobsen |
| 46 | 21 | Torsten Kerber | _An object-oriented scripting interface to a legacy electronic structure code_ |
| 47 | 26 | Torsten Kerber | Comput. Sci. Eng., Vol. 4, 56-66, 2002 (http://dx.doi.org/10.1109/5992.998641) |
| 48 | 25 | Torsten Kerber | * *QMX* |
| 49 | 21 | Torsten Kerber | |
| 50 | 21 | Torsten Kerber | h1. Examples |
| 51 | 21 | Torsten Kerber | |
| 52 | 21 | Torsten Kerber | h1. Benchmark Calculations |
| 53 | 21 | Torsten Kerber | |
| 54 | 21 | Torsten Kerber | h1. Published Papers |