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Abstract
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.
Supplementary materials
Title
A sample metadynamics trajectory from CREST
Description
This sample metadynamics trajectory illustrates how the too-energetic biasing in CREST prevents the proper exploration of low-energy conformer space for clusters composed of flexible monomers with directed interactions.
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