GMX-SIGEPS(1)

📦
version 2026.4 · 8 versions
, in nixpkgs unstable, ubuntu stonking

✨ gmx-sigeps ✨

okay bestie, so you know gmx-sigeps(1)? that's the GROMACS manual page we're vibing in rn 💖 it's a tiny lil utility and honestly? it ate.

🌸 NAME 🌸

gmx-sigeps — the one that converts c6/12 or c6/cn combos to and from sigma/epsilon 🦋

🎀 SYNOPSIS 🎀

gmx sigeps [-o [<.xvg>]] [-[no]w] [-xvg <enum>] [-c6 <real>]
           [-cn <real>] [-pow <int>] [-sig <real>] [-eps <real>]
           [-A <real>] [-B <real>] [-C <real>] [-qi <real>]
           [-qj <real>] [-sigfac <real>]

like yes, that's a lot of brackets, but she's worth it, i promise 🫶

👑 DESCRIPTION 👑

gmx sigeps is a simple utility (her words, not mine) that converts C6/C12 or C6/Cn combinations to sigma and epsilon, or vice versa. 🔁 so it goes both ways, we love a versatile icon.

she can also plot the potential into a file. ✨ and and and — plot twist — she makes an approximation of a Buckingham potential to a Lennard-Jones potential. it's giving scientist. it's giving range. 💅

🌈 OPTIONS 🌈

💾 Options to specify output files

  • -o [<.xvg>] (default: potje.xvg) — xvgr/xmgr file 📈 that's where the plot goes, bestie.

🧚 Other options

  • -[no]w (default: no) — View output .xvg, .xpm, .eps and .pdb files. yes she'll literally open them for you, main character energy.
  • -xvg <enum> (default: xmgrace) — xvg plot formatting. your choices are: xmgrace, xmgr, none. pick your fighter 🥊
  • -c6 <real> (default: 0.001) — C6 💫
  • -cn <real> (default: 1e-06) — Constant for repulsion 🛡️
  • -pow <int> (default: 12) — Power of the repulsion term ⚡
  • -sig <real> (default: 0.3) — sigma 🌸
  • -eps <real> (default: 1) — epsilon 🍓
  • -A <real> (default: 100000) — Buckingham A 🅰️
  • -B <real> (default: 32) — Buckingham B 🅱️
  • -C <real> (default: 0.001) — Buckingham C 🌟
  • -qi <real> (default: 0) — qi 🤍
  • -qj <real> (default: 0) — qj 🖤
  • -sigfac <real> (default: 0.7) — Factor in front of sigma for starting the plot 🎬

🔍 SEE ALSO 🔍

gmx(1) — go say hi to the parent 🫶

More information about GROMACS is available at <‐ http://www.gromacs.org/.

2026, GROMACS development team. slay, royalties, etc. 👑

no cap, every single flag above is doing a job. don't skip the boring-looking ones, they will humble you 😭

and that's the whole page, bestie!! ✨ officially GROMACS version 2026.4 — dated Oct 02, 2026 — which means it's basically a time traveler, and it's still serving. bye ily, go convert some sigmas 💅🦋💖

📦 where this page comes from