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Update README.md
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biczysko authored Nov 14, 2023
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Expand Up @@ -3,7 +3,7 @@ Gradient error analysis from Optimal clustering for quantum refinement of biomol
(2023) Theor. Chem. Acc. 142, 100.
DOI: [10.1007/s00214-023-03046-0](https://doi.org/10.1007/s00214-023-03046-0)
bioRxiv 2022.11.24.517825
DOI:[10.1101/2022.11.24.517825](doi: https://doi.org/10.1101/2022.11.24.517825)
DOI:[10.1101/2022.11.24.517825](https://doi.org/10.1101/2022.11.24.517825)

1. Atomic model and reflection data files have been obtained from the RCSB PDB Database and then refined using phenix.refine using default settings. The model was next completed by adding hydrogen atoms using the qr.finalise tool that is part of the Q|R software suite.

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