9 Jul
2013
9 Jul
'13
1:29 a.m.
On Mon, Jul 8, 2013 at 3:49 PM, Yarrow Madrona
2. Is there a quick way to specify which ligand or amino acid to remove in the GUI with doing simmulated annealing or better to do manually?
Okay, the next build (1426 or newer, as always depending on whether anything breaks tonight) will have an "Omit map" button in the Output tab, which lets you specify atoms which will have occupancies set to zero before refinement. On the command-line the equivalent parameter is omit_selection. The bulk solvent mask will not be extended to compensate. For composite omit maps, or iterative-build omit maps, you should still use AutoBuild (i.e. the separate omit map GUI). -Nat