DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Résumé
We present the open-source python package DockOnSurf which automates the generation and optimization of low-energy adsorption configurations of molecules on extended surfaces and nanoparticles. DockOnSurf is especially geared towards handling polyfunctional flexible adsorbates. The use of this high-throughput workflow allows to carry out the screening of adsorbate-surface configurations in a systematic, customizable and traceable way, while keeping the focus on the chemically relevant structures.
Domaines
| Origine | Fichiers produits par l'(les) auteur(s) |
|---|---|
| Licence |