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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) iterative metadynamics (iMTD) algorithm designed for determining structural ensembles and energetics of non-covalent clusters of flexible molecules is presented. We term this new algorithm a Low-Energy Diversity-Enhanced variant on CREST, or LEDE-CREST. As with CREST, the energies are evaluated using the semiempirical GFN2-xTB extended tight binding approach. The utility of the algorithm is highlighted by generating ensembles for a variety of non-covalent clusters of flexible or rigid monomers using both
CREST and LEDE-CREST
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.
Actions
Title
Starting structures
Description
xyz coordinates for the starting structure for each complex tested
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Title
Best Structures
Description
xyz coordinates for the lowest-energy structure found by each method for each complex tested
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