Sculpting molecules


I’ve been using Avogadro 1.x for years now and I really liked the ability to drag atoms with the mouse during optimizations to sculpt molecules to get specific conformations or change chiralities and so on. I see that this isn’t(?) possible now by default in Avogadro2 - does anyone know if there is a way to do it or if it will be made available again at some time in the future?

It’s been really handy in so many research projects and classes in the past that it would be a shame to lose this capability.


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Do you mean 1) to drag the atom specifically while the force fields are running, or 2) just drag one atom into a different position and re-run force field optimization?

Yes, that’s what he means.


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Phew! That’s good to know. I’ll look forward to having it back :slight_smile:

Is it there an option to use this feature in the mean time? I also really like that feature combined with the Nanotube builder.

I’ve been trying to compile Avogadro 1.2 on Ubuntu 20.04, so far unsuccesfully because of its dependency on Qt4 library, so before investing more time on this task, I would like to know what is the right way to do it.

I just found your post of using Avogadro 1.2 with Dockers.

I am happy to see that someone else did that before, as I was trying to generate a Docker container myself to compile Avogadro.