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Babel Router 0.91 (Default branch)
11-11-2008
Babel is a distance-vector routing protocol for IPv6 and IPv4. It is designed to be robust and work efficiently on both wired networks and wireless mesh networks. License: MIT/X Consortium License Changes:|
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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 inside (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 Ghemical 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 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