crest - A conformational sampling program based on the GFN-xTB methods
CREST (abbr. Conformer-Rotamer Ensemble Sampling Tool) is an extension to the xtb program. It is intended as a parallel xtb calculation scheduler and tool for analyzing structure ensembles.
- A GitHub repository is available here1.
- A binary of the most recent program version can be downloaded here2.
- The online manual is available at https://crest-lab.github.io/crest-docs3.
- Further contact information is found here4.
Links
- https://github.com/crest-lab/crest
- https://github.com/crest-lab/crest/releases
- https://crest-lab.github.io/crest-docs/
- https://crest-lab.github.io/crest-docs/page/about/contact.html