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:
babel(1), obminimize(1), obrotamer(1). 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> Tim Vandermeersch. 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>
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.