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.