CONFPASS: fast DFT re-optimizations of structures from conformation searches Article Swipe
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· 2023
· Open Access
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· DOI: https://doi.org/10.26434/chemrxiv-2023-vhlgg-v2
· OA: W4380536566
CONFPASS (Conformer Prioritizations & Analysis for DFT re-optimisations) has been developed to extract dihedral angle descriptors from conformational searching outputs, perform clustering and return a priority list for DFT re-optimisations. Evaluations were conducted with DFT data of the conformers for 150 structurally diverse molecules, most of which are flexible CONFPASS gives a confidence estimate that the global minimum structure has been found, and based on our dataset, we can have 90% confidence after optimizing half of the FF structures. Re-optimizing conformers in order of the FF energy often generates duplicate results; using CONFPASS, the duplication rate is reduced by a factor of two for the first 30% of the re-optimisations, which includes the global minimum structure about 80% of the time.
