Energy from Geometry Optimization?

This is a question about geometry optimization in Avogadro2 using a force field such as MMFF94 (or any other option). Previously, in Avogadro 1.2.0, one could optimize the geometry, and the energy (as a function of minimization step) was reported in the Messages window. Alternately, after the geometry optimization, you could calculate a single point energy using the same force field and obtain the value that way. (Or, as a third alternative, the AutoOpt tool displayed the energy on the screen as the molecule was optimized.)

Since I have not used Avogadro2 that much, I may be missing something, but I’m trying to find where the value of the optimized energy is accessible in Avogadro2. It does not appear to be readily available. However, this is a good way to compare (at least approximately, based on the force field used) the energy differences between conformers, like the anti and gauche forms of n-butane, or the various forms of cyclohexane, to give a couple of really simple examples.

Is the optimized energy available in Avogadro2? Any assistance would be appreciated. Thanks.

In Avogadro 1.98, you can run a single point energy calculation by going to Extensions > Calculate > Energy.

This will use the same forcefield as the one used by Extensions > Calculate > Optimize, and the forcefield can be chosen in the Configure... dialog. Note that MMFF94 is not currently available by default, you have to setup Avogadro to use Python and install openbabel from e.g. conda

It’s a reasonable request. I can add it under Molecule Properties fairly easily.

A post was split to a new topic: Differences in Force Field Energies