CREST

Semi-empirical methods are frequently used to explore and efficiently sample the conformational space of molecules. The Conformer-Rotamer Ensemble Sampling Tool (CREST) leverages the GFN methods to generate ensembles and identify low-energy structures.

In addition to conformational search algorithms, CREST offers various workflows, with the most important ones covered in this workshop.

For more details about CREST including an explanation of the different workflows, visit the documentation.

Literature

• CREST || Philipp Pracht, Fabian Bohle, and Stefan Grimme. “Automated exploration of the low-energy chemical space with fast quantum chemical methods”. Phys. Chem. Chem. Phys., 2020, 22(14), 7169–7192.

• CREST 3 || Philipp Pracht et al.. “CREST—A program for the exploration of low-energy molecular chemical space”. The Journal of Chemical Physics, 2024, 160, 114110.

---

Table of contents

• Installation
• Ensemble Generation
• NCI
• Constraints
• Protonation
• Additional Features

---