-
Notifications
You must be signed in to change notification settings - Fork 1
Open
Description
- How to allow for the user to run something like crest for the ancillary ligand and provide their own conformers that way (on optionally integrate crest)
- Something to make it easier to play through the nodes of a string (e.g. buttons like molden, keyboard shortcut)
- Enable visualization to explore structures from which a transition state came (energy for filtered structures set to 200+index)
- Extract trajectory from ASE and visualize with molstar
Metadata
Metadata
Assignees
Labels
No labels