GMX-ENECONV(1)

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

💖 gmx-eneconv — bestie's energy file glow-up 💖

okay so real talk, this is the gmx-eneconv page from the GROMACS manual, and it's literally the tool that takes your messy lil energy files and makes them one (1) cohesive file. converting, concatenating, the whole vibe. let's go 💅

✨ SYNOPSIS ✨

gmx eneconv [-f [<.edr> [...]]] [-o [<.edr>]] [-b <real>] [-e <real>]
            [-dt <real>] [-offset <real>] [-[no]settime] [-[no]sort]
            [-[no]rmdh] [-scalefac <real>] [-[no]error]

that's it. that's the whole summoning ritual bestie 🕯️✨

🦋 DESCRIPTION 🦋

🌈 when you give -f more than one file

it concatenates several energy files, in sorted order, no cap. and if there's a double time frame situation? the one in the later file wins. that's just the rules babe. 🎀

and if you pass -settime, it'll literally ask you for the start time of each file, one by one, like a little interview. the input files come from the command line, so this:

gmx eneconv -f *.edr -o fixed.edr

should genuinely do the trick. slay. 👑

🌸 when you give -f just one file

it reads one energy file and writes another, applying the -dt, -offset, -t0 and -settime options, and converting to a different format if necessary (the file extensions are what tell it to do that, iykyk). ✨

the order of operations, because bestie this matters: -settime gets applied first, then -dt/-offset, followed by -b and -e to pick which frames actually get written out. periodt. 💅

✨ OPTIONS ✨

📥 options to specify input files

  • -f [<.edr> [...]] (default ener.edr) — the energy file. yes bestie, the input one 💖

📤 options to specify output files

  • -o [<.edr>] (default fixed.edr) — the energy file, but make it output 🫶

🎀 other options

  • -b <real> (default -1) — first time to use
  • -e <real> (default -1) — last time to use
  • -dt <real> (default 0) — only writes a frame out when t MOD dt = offset. yeah, it's doing math on your times, mind your business 😌
  • -offset <real> (default 0) — the time offset for the -dt option
  • -[no]settime (default no) — change the starting time interactively, like a whole conversation with your terminal 💬
  • -[no]sort (default yes) — sorts the energy files (not the frames, bestie, not the frames)
  • -[no]rmdh (default no) — removes free energy block data, bye felicia 👋
  • -scalefac <real> (default 1) — multiplies energy components by this factor. glow-up multiplier fr
  • -[no]error (default yes) — stop on errors in the file. the responsible choice tbh

💀 KNOWN ISSUES 💀

  • when you're combining trajectories, the sigma and E^2 (which you need for statistics, unfortunately) are not updated correctly. only the actual energy comes out right. so basically you're gonna have to compute statistics in another way. it's giving "we don't do that here" 😭
ngl bestie, this one is a real caveat — don't trust the sigma/E^2 after combining, that's the whole point of the note. 🔥

👀 SEE ALSO 👀

2026, GROMACS development team

okay that's the whole page!! and a lil sign-off for you bestie: this was the gmx-eneconv page from GROMACS version 2026.4, dated Oct 02, 2026 — the manual name was GMX-ENECONV(1) in case you were wondering, and mwah, that's a wrap 🎀✨💖

📦 where this page comes from