obenergy(1)
NAME
obenergy -- calculate the energy for a molecule
SYNOPSIS
obenergy [OPTIONS] filename
DESCRIPTION
The obenergy tool can be used to calculate the energy for molecules
inside (multi-)molecule files (e.g., MOL2, etc.)
OPTIONS
If no filename is given, obenergy will give all options including the
available forcefields.
-v Verbose: print out all individual energy interactions
- -ff forcefield
- Select the forcefield
EXAMPLES
- View the possible options, including available forcefields:
- obenergy
- Calculate the energy for the molecule(s) in file test.mol2:
- obenergy 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
SEE ALSO
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>
AUTHORS
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
- 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.