Energy calculation in Avogadro

Development
1

There are two places that Avogadro will display the calculated energy of the molecule, but they give conflicting information.

   the Molecule properties under the View Menu lists the energy as kj/mol

   but the Calculate Energy option under the Extensions - Molecular Mechanics menu lists the energy as kcal/mol

Since the number is identical, one of these has the wrong units.

Steve

Dr. Steven P. Wathen
Associate Professor of Chemistry
Siena Heights University
1247 East Siena Heights Drive
Adrian, MI 49221

(517) 264-7657
swathen@sienaheights.edu

2

There are two places that Avogadro will display the calculated
energy of the molecule, but they give conflicting information.

Yeah, this is my bug. I’ll go to fix that now. The MM method is
correct. I started to standardize things with the property window, but
didn’t finish.

-Geoff