OBENERGY(1)

💅 OBENERGY(1) — the energy calculator page, bestie edition ✨

okay so this is obenergy(1) straight out of the User's Reference Manual, and honestly? she's a little icon. small page, big job: she tells you the energy of a molecule. let's get into it 🫶

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✨ NAME ✨

obenergy — calculate the energy for a molecule 💖

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🌸 SYNOPSIS 🌸

obenergy [OPTIONS] filename

that's it. that's the whole vibe check. one filename, some options, done 🔥

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🦋 DESCRIPTION 🦋

so the obenergy tool is literally there to calculate the energy for molecules inside (multi-)molecule files — think MOL2 and friends, etc. 🌈 one molecule? slay. a whole pile of them in one file? also slay, she handles it. 💅

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🎀 OPTIONS 🎀

and here's the cute part — ngl, the options list is tiny but mighty:

• -v — Verbose mode: prints out all the individual energy interactions. every single one. no cap, she will show you the receipts 🔍✨
• -ff forcefield — selects the forcefield, iykyk ⚛️

🚨 also very important: if no filename is given, obenergy will give you all the options — including the available forcefields. so running it with zero args is literally a free tour of the place 👑

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🌟 EXAMPLES 🌟

👀 view the possible options, including available forcefields:

obenergy

💜 calculate the energy for the molecule(s) in file test.mol2:

obenergy test.mol2

🧚 calculate the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield:

obenergy -ff Ghemical test.mol2

🔥 calculate the energy for the molecule(s) in file test.mol2 and print out all individual energy interactions:

obenergy -v test.mol2

main character energy from a one-line command, truly 🎀

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💫 SEE ALSO 💫

• obabel(1)
• obminimize(1)
• obrotamer(1)

the squad. 🫶

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

the web pages for Open Babel Molecular Mechanics can be found at: <https://openbabel.org/docs/Forcefields/Overview.html>

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👑 AUTHORS 👑

the obenergy 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> — the group chat is huge and we love every single one of them 🌈

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📜 COPYRIGHT 📜

Copyright (C) 2007 by Tim Vandermeersch.

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 — not even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 😭 like, please read the GNU General Public License for more details, fr fr.

💀 seriously, don't come for her if something breaks — the warranty truly does not exist.

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and that's the page!! 🦋 written up as Open Babel 3.2, dated May 26, 2026 — so go forth, calculate that energy, and remember: obenergy ate and left no crumbs 💅✨