Mole 2.5: Difference between revisions
Created page with "== What's New == * Charge computation on channel surfaces and centerlines (from potential on grid or atom values). * Lining residues and physico-chemical properties for cavit..." |
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Revision as of 19:47, 6 November 2013
What's New
- Charge computation on channel surfaces and centerlines (from potential on grid or atom values).
- Lining residues and physico-chemical properties for cavities.
- Ability to specify weight function for channel computation.
- Free profile of channels (radius is determines by the distance to the closest backbone atom, rather than any atom).
- Custom exits for channels
- MotiveQuery support (specification of channel start/end points, filtering of tunnels, active residues).