obenergy - Man Page
calculate the energy for a molecule
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.
Verbose: print out all individual energy interactions
- -ff forcefield
Select the forcefield
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
Calculate the energy for the molecule(s) in file test.mol2 and print out all individual energy interactions:
obenergy -v test.mol2
obabel(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>
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 <http://openbabel.org/wiki/THANKS>
Copyright (C) 2007 by Tim Vandermeersch.
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.
obabel(1), obconformer(1), obminimize(1), obrotamer(1).