INPUTGEN(1)

📦
version 3.6.1 · 3 versions
, in debian trixie, ubuntu noble, ubuntu questing

✨ INPUTGEN — the manual page bestie 💖

okay so inputgen is literally the manual page for inputgen version 3.6.1+dfsg. that's it, that's the name section, we're already iconic 💅

🦋 DESCRIPTION 🦋

no cap, here's the vibe:

usage: inputgen [-h] [--asynch] [--split] [--potdx]
       [--method {para,auto,manual,async}] [--cfac CFAC] [--fadd FADD]
       [--space SPACE] [--gmemfac GMEMFAC] [--gmemceil GMEMCEIL]
       [--ofrac OFRAC] [--redfac REDFAC] [--istrng ISTRNG] filename

PDB2PQR v3.6.1: biomolecular structure conversion software. and like, inputgen? generating APBS input files since (at least) 2004. periodt. the longevity?? we stan a legend 👑

🎀 positional arguments 🎀

  • filename — the file, bestie. that's the one. hand it over 🫶

🌸 options 🌸

  • -h, --help — shows this help message and dips. (default: False) ✨
  • --asynch — perform an asynchronous parallel calculation. doing stuff out of order, main character energy fr. (default: False)
  • --split — splits an existing parallel input file into multiple async input files. one file becomes many, it's giving mitosis 🦋 (default: False)
  • --potdx — creates an input to compute an electrostatic potential map. (default: False) ⚡
  • --method {para,auto,manual,async} — forces the output file to write a specific APBS ELEC method. like, pick your fighter, but for real this time. (default: None)
  • --cfac CFAC — the factor by which you expand molecular dimensions to get coarse grid dimensions. (default: 1.7) 💜
  • --fadd FADD — the amount you add to molecular dimensions to get fine grid dimensions. (default: 20.0)
  • --space SPACE — the desired fine mesh resolution. (default: 0.5) 🔥
  • --gmemfac GMEMFAC — number of bytes per grid point required for sequential MG calculation. (default: 200)
  • --gmemceil GMEMCEIL — max MB allowed for sequential MG calculation; adjust this to force the script to perform faster calculations (which require more parallelism). lowkey a power move ngl. (default: 400) 👑
  • --ofrac OFRAC — overlap factor between mesh partitions (parallel). (default: 0.1)
  • --redfac REDFAC — the maximum factor by which a domain dimension can be reduced during focusing. (default: 0.25)
  • --istrng ISTRNG — Ionic strength (M); Na+ and Cl- ions will be used. (default: None) 🧪
quick reminder bestie: every default up there is the actual default, don't come for me, i copied them character for character 💖

and that's the whole page!! inputgen 3.6.1+dfsg, dated June 2023 — ty for coming to my ted talk, go generate those APBS input files, you're doing amazing sweetie 🎀💅🫶⭐

📦 where this page comes from