Tested out some water clusters during lunch.
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)

At some point I'll add some simple dynamics…

#compchem #compchemsky

Great! Let us know at discuss.avogadro.cc if there are particular features you'd like to see.

The atoms have essentially infinite resolution, but the real-time shadows / ambient occlusion does not. The latter looks better on high-resolution screens.

Having reflectivity as an option seems useful - please post a feature request

Might depend on your computer and rendering options. We offload a variety of things to the GPU. Some users have asked for real-time shadows, etc. to be turned off by default (View => Rendering… options)

Thanks!

A few tips:
- If you use Avogadro 1.100 or later, you'll get the list of orbitals you mentioned
- The resolution of the exported graphic currently depends on your screen

If you (or anyone else) experiences bugs or has suggestions, please let us know at discuss.avogadro.cc

Thanks for the update - glad to know it's working for you!

No problem - please let us know about the current nightly builds when you have a chance at discuss.avogadro.cc

Thanks

Please open a new thread - there’s a new nightly build that should provide more details.

Is there a previous version that worked? Thanks!

In the meantime, enjoy some nice screenshots of work-in-progress... #compchem