Atb2lammps
Convert files from the ATB repository to LAMMPS format
Install / Use
/learn @simongravelle/Atb2lammpsREADME
ATB-to-LAMMPS file converter
<a href="webp"> <img src="molecules/luteolin_C15H10O6/luoteolin.png" align="right" width="40%"/> </a>Use Python and Moltemplate to convert files from the ATB repository to LAMMPS format.
For each molecule, a LAMMPS data file, a LAMMPS molecule file, and a LAMMPS parameter file are provided. A minimal LAMMPS input file is also provided.
If you are not familiar with LAMMPS, you can find tutorials here.
Full molecule list
- carbondioxide
- toluene
- ethanol
- ctab
- methane
- hexaethyleneglycol
- bicarbonate
- glycerol
- ethane
- acetronitrice
- water
- octadecane
- pentaethyleneglycol
- nitrogen
- octadecene
- luteolin
- decane
- peg
- methanol
- propane
How to add a new molecule
Save the files from the ATB
Within molecules/, create a folder with the format name_formula/, where name is the molecule name, and formula its chemical formula (something like C15H10O6).
Save the two .lt files from the atb within molecules/.
Run atb2lammps
From the atb2lammps/ folder, run execute_atp2lammps.py using Python.
Related Skills
node-connect
339.1kDiagnose OpenClaw node connection and pairing failures for Android, iOS, and macOS companion apps
claude-opus-4-5-migration
83.8kMigrate prompts and code from Claude Sonnet 4.0, Sonnet 4.5, or Opus 4.1 to Opus 4.5
frontend-design
83.8kCreate distinctive, production-grade frontend interfaces with high design quality. Use this skill when the user asks to build web components, pages, or applications. Generates creative, polished code that avoids generic AI aesthetics.
model-usage
339.1kUse CodexBar CLI local cost usage to summarize per-model usage for Codex or Claude, including the current (most recent) model or a full model breakdown. Trigger when asked for model-level usage/cost data from codexbar, or when you need a scriptable per-model summary from codexbar cost JSON.
