Take a look at the article by Kataev and co-workers, in which ORCA’s GOAT algorithm is used to sample conformers of macrocycles.

https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202525972

Try GOAT yourself and check out our tutorial:
https://www.faccts.de/docs/orca/6.1/tutorials/prop/goat.html

#ORCA #GOAT #CompChem #QuantumChem #ConformerSampling #Macrocycles #MolecularModeling