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 formats (sdf, mol2) and various forcefields and in most
cases I get the positive values of the Total Energy. Is it OK? The trend
is correct (more optimal geometries has lower energies than not optimal
geometries) but still, I would assume to get negative values for good
conformers.
Here is a bunch of statistics for the Total Energy calculated for
optimized set of small molecules using the GAFF forcefield:
count 9915
mean 243.754647
std 137.775753
min -160.229365
25% 137.313904
50% 236.810371
75% 307.166353
max 760.573306
Any comments, clues or answers if such energy ranges/values are OK are
welcome.
bests,
Filip
--
Filip Stefaniak
Uptime: 13667 dni 15 godzin
W lodówce ma 7.0stC, na działce w sadku 6.8stC
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