A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules

Conformational ensemble generation and the search for the global minimum conformation are important problems in computational chemistry. In this work, a variant on the Conformer-Rotamer Ensemble Sampling Tool (CREST) algorithm designed for determining structural ensembles and energetics of non-covalent clusters of flexible molecules is presented. As with CREST, the energies are evaluated using the semiempirical GFN2-xtb extended tight binding approach. The utility of the algorithm is highlighted using dimers and trimers of model asphaltene compounds.