On Thu, Jan 15, 2026 at 12:54:40AM -0700, Tony Schaefer wrote:
Hiscaro,
I played around with your files a bit, and I found that the isosurfaces at 0.01/-0.01 look pretty similar to what's in the orca documentation. The
Hello Tony, Wow! I was doubting the calculations but this is exactly what I wanted, I didn't know the volume had two level parameters to adjust. Also I was getting confused with N+1, N-1 but now it's all clear.
orca_plot using a 100x100x100 grid, as the default 40x40x40 was coarse
Exactly, I just realized it. I also tried with 150^3 grid for smoother results. Attached the images. Btw, what present do you use for image generation. It's looking cleaner. My next step is calculating the condensed Fukui functions and adding as a label to compounds. P.s: I had so much fun getting these work, and moreover ChimeraX images look better than the orca examples ;)
