dockonsurf / docs / source / about.rst @ 86afe2ce
Historique | Voir | Annoter | Télécharger (1018 octet)
| 1 |
About |
|---|---|
| 2 |
===== |
| 3 |
|
| 4 |
DockOnSurf is a program to automatically find the most stable geometry for |
| 5 |
molecules on surfaces. |
| 6 |
|
| 7 |
webpage: https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf |
| 8 |
|
| 9 |
Features |
| 10 |
^^^^^^^^ |
| 11 |
* Generate a handful of adsorbate-surface structures by combining: |
| 12 |
|
| 13 |
* surface sites |
| 14 |
* adsorbate's anchoring points |
| 15 |
* conformers |
| 16 |
* orientations |
| 17 |
* probe dissociation of acidic H |
| 18 |
|
| 19 |
* Guess the direction where to place the adsorbate. Useful for nanoparticles or |
| 20 |
stepped/kinked surfaces. |
| 21 |
|
| 22 |
* Sample different orientations efficiently by using internal angles. |
| 23 |
|
| 24 |
* Detect and correct atomic clashes. |
| 25 |
|
| 26 |
* Optimize the geometry of the generated structures using CP2K or VASP. |
| 27 |
|
| 28 |
* Submit jobs to your computing center and check if they have finished normally. |
| 29 |
|
| 30 |
* Track progress by logging all events on a log file. |
| 31 |
|
| 32 |
* Customize the execution by changing chemically meaningful the edition of a |
| 33 |
simple input file. DockOnSurf is a program to automatically find the most |
| 34 |
stable geometry for molecules on surfaces. |