OBPROBE(1)

okay bestie, welcome to obprobe — the User's Reference Manual page for OBPROBE(1) 💅✨

💖 NAME 💖

obprobe — create electrostatic probe grid. That's the whole vibe: a grid, but for electrostatics.

✨ SYNOPSIS ✨

obprobe [OPTIONS] type pchg filename

🦋 DESCRIPTION 🦋

okay so 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. slay. 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. periodt 💅

🎀 OPTIONS 🎀

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

• -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 🌸

Example 1: Probe the file pyridines.sdf using a carbonyl oxygen — a hydrogen bond acceptor with partial charge -0.57:

obprobe 7 -0.57 pyridines.sdf

Example 2: 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: <https://openbabel.org/>

👑 AUTHORS 👑

The obprobe program was contributed by Tim Vandermeersch. iconic.

Open Babel is developed by a cast of many, including current maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <https://openbabel.org/docs/Introduction/thanks.html>

📜 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.

xoxo, obprobe(1) — Open Babel 3.2, May 26, 2026 🫶💖