obenergy -- calculate the energy for a molecule
obenergy [-h] [-ff forcefield] [-v] [filename]
The obenergy tool can be used to calculate the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.)
If no filename is given, obenergy will give all options including the available forcefields. Note that arguments should be specified in the order shown above.
- Add hydrogens
- -ff forcefield
- Select the forcefield
- Verbose: print out all individual energy interactions
View the possible options, including available forcefields:
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:
obenergy -ff Ghemical test.mol2
Add hydrogens to the molecule(s) in file test.mol2, calculate their energies and print out all individual energy interactions:
obenergy -h -ff Ghemical -v test.mol2
The web pages for Open Babel Molecular Mechanics can be found at: <http://openbabel.org/wiki/Molecular_mechanics>
The obenergy program was contributed by 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 the Contributor list
Copyright (C) 2007 Tim Vandermeersch.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License, version 2, as published by the Free Software Foundation.
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.