NAME

     obprobe — create electrostatic probe grid

SYNOPSIS

     obprobe [OPTIONS] type pchg filename

DESCRIPTION

     The obprobe tool creates a grid around a molecule, placing a probe atom with a specified atom type and
     partial charge at each point to calculate the MMFF94 energy. This can be used for docking experiments to
     test hydrogen-bond affinity, electrostatic potential, etc.  Output is sent to standard output using the
     Gaussian Cube format.

OPTIONS

     If no filename is given, obprobe will give all options including the example probes.

     -s stepsize
           Set the resolution of the grid (stepsize)

     -p padding
           Set the padding -- extra distance on each side of the box formed by the molecule.

     type  MMFF94 atom type

     pchg  MMFF94 partial charge

EXAMPLES

     Probe the file pyridines.sdf using a carbonyl oxygen -- a hydrogen bond acceptor with partial charge -0.57:
           obprobe 7 -0.57 pyridines.sdf

     Probe the file pyridines.sdf using a phenyl carbon atom -- a hydrophobic atom with no partial charge:
           obprobe 37 0.0 pyridines.sdf

SEE ALSO

     obabel(1).

     The web pages for Open Babel can be found at: <http://openbabel.org/>

AUTHORS

     The obprobe 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) 2006-2008 by Tim Vandermeersch
     Some portions Copyright (C) 2004-2008 by Geoffrey R. Hutchison and other contributors.

     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.