obminimize(1) | General Commands Manual (urm) | 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
obminimize test.mol2
obminimize -ff Ghemical
test.mol2
obminimize -n 300
test.mol2
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 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.
July 4, 2008 | Open Babel 2.2 |