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obminimize
Langue: en
Version: 148343 (fedora - 04/07/09)
Section: 1 (Commandes utilisateur)
BSD mandoc
NAME
obminimize - optimize the geometry, minimize the energy for a moleculeSYNOPSIS
[OPTIONS ] filenameDESCRIPTION
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 An Tim Vandermeersch.An -nosplit Open Babel is developed by a cast of many, including currrent maintainers An Geoff Hutchison , An Chris Morley , An 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.
Contenus ©2006-2024 Benjamin Poulain
Design ©2006-2024 Maxime Vantorre