calculate the energy for a molecule
Calculate the energy for the molecule(s) in file test.mol2:
Calculate the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield:
Calculate the energy for the molecule(s) in file test.mol2 and print out all individual energy interactions:
The web pages for Open Babel can be found at: <http://openbabel.org/>
The web pages for Open Babel Molecular Mechanics can be found at: <http://openbabel.org/wiki/Molecular_mechanics>
Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
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