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obminimize(1)		    User's Reference Manual		 obminimize(1)

NAME
     obminimize	-- optimize the	geometry, minimize the energy for a molecule

SYNOPSIS
     obminimize	[OPTIONS] filename

DESCRIPTION
     The obminimize tool can be	used to	minimize the energy for	molecules in-
     side (multi-)molecule files (e.g.,	MOL2, etc.)

OPTIONS
     If	no filename is given, obminimize will give all options including the
     available forcefields.

     -n	steps
	   Specify the maximum number of steps (default=2500)

     -cg   Use conjugate gradients algorithm (default)

     -sd   Use steepest	descent	algorithm

     -c	criteria
	   Set convergence criteria (default=1e-6)

     -ff forcefield
	   Select the forcefield

EXAMPLES
     View the possible options,	including available forcefields:
	   obminimize

     Minimize the energy for the molecule(s) in	file test.mol2:
	   obminimize test.mol2

     Minimize the energy for the molecule(s) in	file test.mol2 using the Ghem-
     ical forcefield:
	   obminimize -ff Ghemical test.mol2

     Minimize the energy for the molecule(s) in	file test.mol2 by taking at
     most 300 geometry optimization steps
	   obminimize -n 300 test.mol2

     Minimize the energy for the molecule(s) in	file test.mol2 using the
     steepest descent algorithm	and convergence	criteria 1e-5:
	   obminimize -sd -c 1e-5 test.mol2

SEE ALSO
     babel(1), obenergy(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 minimize 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 Ba-
     bel, 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 Li-
     cense for more details.

Open Babel 2.2			 July 4, 2008			Open Babel 2.2

NAME | SYNOPSIS | DESCRIPTION | OPTIONS | EXAMPLES | SEE ALSO | AUTHORS | COPYRIGHT

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