Fig. 4
From: The pucke.rs toolkit to facilitate sampling the conformational space of biomolecular monomers
Comparison of the optimised conformers at the HF-3c, PBEO\(^{Q}\) and HF\(^{Q}\) level, compared to the GSQ output. A. Comparison of the difference in relative energy (\(\Delta E\)) between the GSQ (MP2\(^Q\)) CS experiments and the other GO sampling that have been subjected to an SPE at the MP2\(^Q\) level. Ranges from [-0.5 \(\rightarrow\) 0.5] \(\frac{kcal}{mol}\) B. Comparison of RMSD between the GSQ (MP2\(^Q\)) GO procedures of the experiment and the other GO sampling. Ranges from [0. \(\rightarrow\) 0.10] Å