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

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

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.