For this failed job that I am troubleshooting, I noticed that when I use the Conformer Analysis tool to analyze the optimization steps, what shows as “Frame 0” is the last structure, where the job failed, “Frame 1” is the original input, and the rest of the frames are the steps in between. Shouldnt the frames follow the steps in the order of the optimization?
~ Juan
carbazole----17-CCH_19-CH3–PmDI.out (201.7 KB)
Yes, although typically the “default frame” is the optimized geometry because that’s what people expect. You wouldn’t want to load the file and see the initial geometry.
The trick is that Avogadro separates between the default 3D coordinates and the coordinate sets. So there’s the default 3D coords (what you see when you load it)…
Part of the work this summer is to refine handling multiple coordinate sets and this is a component of that (e.g., the default coordinates can be index 123 in the file, for example)
Ohhh I see. Showing the optimized geometry makes sense too. In this case since the structure didnt optimize I was confused when I first opened the file
Yeah, it would still be good to have the frames in order obviously.
