Hello everyone,
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 C++ documentation (
http://openbabel.org/dev-api/classOpenBabel_1_1OBMol.shtml#a898054d3301668a37b4d7c3612487157)
isn't helping much either...
Basically I need programmatic access to what obenergy does.
Many Thanks,
-
Jean-Paul Ebejer
Early Stage Researcher
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