For questions not addressed by a support solution here, please email support@ccdc.cam.ac.uk. Please do include a description of the problem as well as your operating system and version.
What can we help you with?
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If I apply a distance or a scaffold constraint, will it always be obeyed?
… No, it will not always be obeyed. If a distance constraint or a scaffold constraint is applied, then a harmonic penalty term is added to the scoring function …
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What is the difference between the ‘exact’ and ‘substructure’ settings in Structure Search?
… of molecules respectively. Exact match will only find hits for complete molecules. This will automatically add any additional hydrogens as a constraint necessary …
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Why are my H-bond constraints not being taken into account?
… constraint are being recognised as donors/acceptors by checking the list of proton acceptors and donors given in the gold_protein.log file. GOLD will then be biased …
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How do I edit & re-run a Crystal Packing Feature search?
… tab of Mercury or by clicking on Edit Search within the Post Search Options tab of Mercury.Mercury remembers all the constraints applied during the Packing …
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Is it possible to refine (preferably with constraints) the bond distances and angles of the molecule I am using?
… Is it possible to refine (preferably with constraints) the bond distances and angles of the molecule I am using? …