GMX-AWH(1)

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

💅 GMX-AWH — bestie edition 💅

okay so this is gmx-awh, a lil page straight out of the GROMACS manual, and we're gonna get you fluent in it. no gatekeeping, no cap. 🫶

✨ NAME ✨

gmx-awh — pull data out of an accelerated weight histogram (AWH) run. that's the whole job. that's the vibe. 🎀

🌸 SYNOPSIS 🌸

gmx awh [-f [<.edr>]] [-s [<.tpr>]] [-o [<.xvg>]] [-fric [<.xvg>]]
        [-b <time>] [-e <time>] [-[no]w] [-xvg <enum>] [-skip <int>]
        [-[no]more] [-[no]kt]

look at her. iconic. ✨

💖 DESCRIPTION 💖

so gmx awh extracts AWH data from an energy file. for real, that's it, that's the function.

here's the tea on the output, bestie: one or two files are written per AWH bias per time frame. if there's more than one bias, the bias index gets appended to the file, and so does the time of the frame. they're just gonna be right there in the name, iykyk.

by default? only the PMF is printed. just the PMF. keeping it minimal, main character energy.

but bestie, if you hit -more, then we're talking — the bias, target and coordinate distributions get printed too, plus the metric sqrt(det(friction_tensor)) normalized such that the average is 1. the way that metric just shows up. 😭

and option -fric? that prints all components of the friction tensor to an additional set of files. all of them. the entire tensor. no crumbs left. 💅

✨ OPTIONS ✨

🍓 Options to specify input files

  • -f [<.edr>] (ener.edr) — the energy file. feed her. 🔥
  • -s [<.tpr>] (topol.tpr) — portable xdr run input file. the tpr. you know the one. 👑

🦋 Options to specify output files

  • -o [<.xvg>] (awh.xvg) — xvgr/xmgr file. your lil data dump. 💜
  • -fric [<.xvg>] (friction.xvg) (Optional) — xvgr/xmgr file. only if you ask for the friction tea. 🎀

🧚 Other options

  • -b <time> (0) — time of first frame to read from trajectory (default unit ps). ⏰
  • -e <time> (0) — time of last frame to read from trajectory (default unit ps). ⏰
  • -[no]w (no) — view output .xvg, .xpm, .eps and .pdb files. peek at your plots, live ur life. 👀
  • -xvg <enum> (xmgrace) — xvg plot formatting, and your choices are: xmgrace, xmgr, none. pick one, bestie. 🌈
  • -skip <int> (0) — skip number of frames between data points. yes girl, space them out. 🌸
  • -[no]more (no) — print more output. this is the switch that unlocks the bias, target and coordinate distributions. the more girlie of the switches. 💖
  • -[no]kt (no) — print free energy output in units of kT instead of kJ/mol. units are a whole personality and that's fine. 🫶

🌟 SEE ALSO 🌟

heads up, the GROMACS site link in the original is split across a hyphenated line break (<‐ then the URL), so if you're copying it just know it's the plain ol' http://www.gromacs.org/ at the end of the day. no cap. 💀

2026, GROMACS development team

and that's the whole page, bestie. this version is the 2026.4 one, dated Oct 02, 2026 — so if you're reading this in some other corner of the timeline, make sure you've got the right release. slay, go extract those histograms. periodt. 💅✨

📦 where this page comes from