Version 1.2 of the Crystallography and NMR System (CNS)

Version 1.2 of the Crystallography and NMR System (CNS)

| Axel T. Brunger
Version 1.2 of the Crystallography and NMR System (CNS) has been released, aiming to enhance structure determination through X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy. Key features include an improved bulk solvent model for crystallographic refinement, which employs a combined grid search and least-squares optimization to better handle disordered solvent, and the ability to apply thermal factor sharpening to electron density maps. These advancements improve the robustness and accuracy of structure refinement, particularly at lower resolutions. The new features are implemented in the high-level computing language of CNS, allowing for easy integration and modification without requiring source code changes. The document also provides detailed descriptions of the new features, their implementation, and examples of their use in crystallographic refinement and electron density map computation.Version 1.2 of the Crystallography and NMR System (CNS) has been released, aiming to enhance structure determination through X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy. Key features include an improved bulk solvent model for crystallographic refinement, which employs a combined grid search and least-squares optimization to better handle disordered solvent, and the ability to apply thermal factor sharpening to electron density maps. These advancements improve the robustness and accuracy of structure refinement, particularly at lower resolutions. The new features are implemented in the high-level computing language of CNS, allowing for easy integration and modification without requiring source code changes. The document also provides detailed descriptions of the new features, their implementation, and examples of their use in crystallographic refinement and electron density map computation.
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