NAME¶

obenergy —

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: 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:

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.