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obminimize

man page of obminimize

obminimize: optimize the geometry, minimize the energy for a molecule

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: <//openbabel.org/> The web pages for Open Babel Molecular Mechanics can be found at: <//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 Babel, see <//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. OBMINIMIZE(1)
 
 
 

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