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 noncovalent 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 noncovalent clusters of flexible or rigid monomers using both CREST and LEDE‐CREST.

中文翻译：

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针对柔性分子非共价簇的 CREST iMTD 算法的变体


构象系综生成和全局最小构象的搜索是计算化学中的重要问题。在这项工作中，提出了构象异构体-旋转异构体系综采样工具（CREST）迭代元动力学（iMTD）算法的变体，该算法旨在确定柔性分子非共价簇的结构系综和能量学。我们将这种新算法称为 CREST 的低能量多样性增强变体，或 LEDE-CREST。与 CREST 一样，使用半经验 GFN2-xTB 扩展紧束缚方法评估能量。该算法的实用性通过使用 CREST 和 LEDE-CREST 为各种柔性或刚性单体的非共价簇生成系综而得到凸显。