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obprobe(1)		    User's Reference Manual		    obprobe(1)

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 hy-
     drogen-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 ex-
     ample 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
     babel(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 Ba-
     bel, 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	MERCHANTABIL-
     ITY or FITNESS FOR	A PARTICULAR PURPOSE. See the GNU General Public Li-
     cense for more details.

Open Babel 2.2			 July 4, 2008			Open Babel 2.2

NAME | SYNOPSIS | DESCRIPTION | OPTIONS | EXAMPLES | SEE ALSO | AUTHORS | COPYRIGHT

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