Analyze ligand geometries using the Cambridge Structural Database (CSD): Difference between revisions
Jump to navigation
Jump to search
Chasemwebb (talk | contribs) (Created page with "Often, it is useful to determine if a torsion or conformer is not energetically favourable. This can be accomplished from an ab initio QM calculation but in the Shoichet Lab, ...") |
(No difference)
|
Revision as of 21:32, 21 May 2019
Often, it is useful to determine if a torsion or conformer is not energetically favourable. This can be accomplished from an ab initio QM calculation but in the Shoichet Lab, it is more common to rule out unfavourable conformers by comparing a questionable torsion to the deposited structures in the CSD.
To use the CSD, first open it by running the following command:
/nfs/soft/csd/csd-2018/CSD_2018/bin/mercury
Next,