While GAFF, MMFF94 and other force fields attempt to replicate heats of
formation, the heat for formation of an organic molecule need not always be
negative.
(Consider, for example cyclobutane, which is perfectly stable but has a
positive DeltaG.)
https://www2.chemistry.msu.edu/faculty/reusch/
Hi All,
I'm trying to calculate Energy values for a set of small molecules in
python. It is basically calculated like here:
[...]
ff = openbabel.OBForceField.FindForceField('GAFF')
ff.Setup(mol)
print ff.Energy()
I've tried for several sets of conformers (X-ray, minimized, 2D),
various input f
