---
name: "obprobe"
section: "1"
platform: "linux"
package: "openbabel"
version: "3.2.1-1"
release: "Arch Linux 2026-11-01"
platforms: ["linux"]
url: "https://new.carta.tech/obprobe"
---

# obprobe(1)

create electrostatic probe grid

## 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)](/obabel/1.md).

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

## AUTHORS

The obprobe program was contributed by Tim Vandermeersch.

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.