GMX-PME_ERROR(1)

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

✨ GMX-PME_ERROR ✨

okay bestie, so this is a page from the GROMACS manual — it's gmx-pme_error(1), and it is literally the girl who tells you how wrong your PME is being. 💅

💖 NAME 💖

gmx-pme_error — estimate the error of using PME with a given input file. that's it, that's the job, no cap.

🦋 SYNOPSIS 🦋

gmx pme_error [-s [<.tpr>]] [-o [<.out>]] [-so [<.tpr>]] [-beta <real>]
              [-[no]tune] [-self <real>] [-seed <int>] [-[no]v]

🌸 DESCRIPTION 🌸

so gmx pme_error estimates the error of the electrostatic forces if you're using the sPME algorithm. it's giving "vibe check your electrostatics" and honestly? iconic.

the flag -tune will determine the splitting parameter such that the error is equally distributed over the real and reciprocal space part. balanced. symmetrical. main character energy. ✨

now here's the tea ☕: the part of the error that stems from self interaction of the particles is computationally demanding. like, it's a lot. BUT — a good approximation is to just use a fraction of the particles for this term, and you can indicate that fraction with the flag -self. slay, honestly. work smarter not harder. 🎀

👑 OPTIONS 👑

📥 Options to specify input files

  • -s [<.tpr>] (topol.tpr) — Portable xdr run input file. it's the input, bestie, we love a portable xdr file here 💖

📤 Options to specify output files

  • -o [<.out>] (error.out) — Generic output file. generic on the outside, holding all your error data on the inside 🫶
  • -so [<.tpr>] (tuned.tpr) — Portable xdr run input file. (Optional) — yes she's optional, she's the tuned-up version, no pressure ✨

🌈 Other options

  • -beta <real> (-1) — if it's positive, it overwrites ewald_beta from the .tpr file with this value. default is -1, which means hands off 🔥
  • -[no]tune (no) — tune the splitting parameter such that the error is equally distributed between real and reciprocal space. default is no because we keep things as-is unless you say otherwise 💅
  • -self <real> (1) — if it's between 0.0 and 1.0, determine the self interaction error from just this fraction of the charged particles. default is 1 (all of 'em) 🍓
  • -seed <int> (0) — random number seed used for the Monte Carlo algorithm when -self is set to a value between 0.0 and 1.0. default seed is 0, and yes it's giving Monte Carlo so the seed matters fr fr 🎲
  • -[no]v (no) — be loud and noisy. default is no, so she's quiet unless you ask her to spill 🗣️
⚠️ heads up: -self only does its fraction-of-the-particles thing when it's between 0.0 and 1.0, and -seed only matters when -self is in that range. and -beta only overwrites when it's positive. iykyk 🧚

🔗 SEE ALSO 🔗

more information about GROMACS is available at <http://www.gromacs.org/>. go read, bestie 📚

2026, GROMACS development team

and that's the whole page, angel 🫶 this lovely lil manual is from GROMACS 2026.4, dated Oct 02, 2026. go tune those splitting parameters, you absolute icon 💅✨

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