debian man page for obenergy

obenergy(1)						      User's Reference Manual						       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 oth-
     ers 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 MERCHANTABIL-
     ITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more details.

Open Babel 2.2							   July 4, 2008 						    Open Babel 2.2