> I would like to calculate the energy of a molecule (using the mmff94 force
> field). I do *not* want to do minimization, just read off the energy value
> programatically.
>
> I see that there is an "energy" attribute in pybel -- but the documentation
> at
> http://openbabel.org/docs/dev/UseTheLibrary/Python_PybelAPI.html#pybel.Molecule.energy
> does not tell me which forcefield is used to do this calculation.
The energy attribute is not directly from a forcefield. Some file formats yield
an energy descriptor, so it's not exactly what you want.
> Basically I need programmatic access to what obenergy does.
In C++:
OBForceField* pFF = OBForceField::FindForceField("MMFF94");
if (!pFF->Setup(mol)) {
// error
}
energy = pFF->Energy(false);
In Python (caution, spacing might get abused by e-mail program):
ff = pybel._forcefields["mmff94"]
success = ff.Setup(mol.OBMol)
if not success:
sys.exit("Cannot set up forcefield")
energy = ff.Energy()
That's it! I thought that was in the C++ API docs, so I'll add it shortly.
Hope that helps,
-Geoff
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