ghutchis

I think there are two common uses:

• setting a specific value of a distance, angle, dihedral as part of a scan (e.g., how does the energy change around this torsion)
• setting up the geometry of a non-bonded cluster (e.g., water dimer as indicated above)

In general, I’ve used other methods. But it came up a few times in the survey results and it seems other methods weren’t very discoverable. So I want to improve some task-based documentation as well as discoverability. (The z-matrix editor will probably also help.)

There’s probably a good way to have this in the manipulate tool (or a new tool). Several people have asked for ways to rotate a Cp ring around the axis.

Well, for now I’m going with that, since everything else is based on changing bond lengths.

So it’s fairly easy to move the two oxygen atoms relative to each other to a specific distance.

Thoughts? Suggestions? Complaints?

That sounds like a new tool. Hmm.

Although I’m not sure I’d call it the «vim» tool since I prefer Emacs :wink: