> Great, thank you for offering guidance. I used avogadro 1 to calculate the
> energy at [Energy = 9,515.9 kJ/mol]. The wiki does not detail exactly what
> is meant by this figure. What is the context for the kJ/mol figure?
This depends on what force field you used (likely UFF). It’s a
On Thu, Nov 10, 2016 at 12:34 PM, Tim Potter wrote:
> Thank you so much for your offer to help. I'm happy to help user document
> avogadro when you get to that point. I started trying avogadro 2 because
> avogadro 1 was not saving double bonds, and was also not aware
Hi Marcus
Thank you so much for your offer to help. I'm happy to help user document
avogadro when you get to that point. I started trying avogadro 2 because
avogadro 1 was not saving double bonds, and was also not aware that
avogadro 1 had these extension capabilities. I saved the file in CML
On Tue, Nov 8, 2016 at 12:44 PM, Tim Potter wrote:
> Hello
>
> I'm very slowly working through making avogadro2 functional to calculate
> electron density, bond strain, and total energy for a new carbon molecule.
Avogadro 1 and 2 provide a method of generating input for