Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).
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See how to installReview the instructions the agent will receive before you install.
Route LAMMPS requests to the appropriate force-field sub-skill.
| User intent | Route to |
|---|---|
| LAMMPS with DeePMD potential / DP model | deepmd/SKILL.md |
| LAMMPS with ReaxFF reactive force field | reaxff/SKILL.md |
| General LAMMPS MD (EAM, Tersoff, LJ) | Use CatGo's built-in MD task type |
metal, ReaxFF uses real.metal: 1 fs = 0.001 ps; real: 1 fs.dump command for trajectory output.thermo and thermo_style for monitoring.deepmd/SKILL.mdreaxff/SKILL.md../data/dpdata/SKILL.mdFor standard force fields, CatGo's MD engine can be used directly:
catgo_workflow_engine(action="add_task", params={
"workflow_id": "wf_xxx",
"task_type": "md",
"software": "lammps",
"structure": "<json>",
"temperature": 300,
"timestep": 1.0,
"nsteps": 100000,
"system_name": "Cu_melt"
})
For specialized potentials (DeePMD, ReaxFF), use the sub-skills.
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Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
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Use when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.
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Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
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Use when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.
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Use AmberTools antechamber for molecular force field parameterization. Generates GAFF/GAFF2 parameters and AM1-BCC or RESP charges for use in AMBER or LAMMPS classical MD simulations.
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One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit — including "add a hydrogen on top of atom 12" / "delete atoms 5–9" / "swap the oxygen at site 3 for fluorine". Skips the discovery loop (no need to list structure tools or check adsorption sites first); goes straight to the matching `catgo_structure` action. Triggers in Chinese on 加原子, 删原子, 减原子, 移动原子, 替换原子, 增加氢, 删除氧, 把 ... 换成 ....
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