Agent skill

Lammps Reaxff

Run LAMMPS molecular dynamics with ReaxFF reactive force field.

AGPL-3.0Auto-check passedResearch & Science

Install Lammps Reaxff

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG lammps-reaxff --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/lammps-reaxff .claude/skills/lammps-reaxff && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Paste into Claude Code

Install the "lammps-reaxff" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/lammps-reaxff into .claude/skills/lammps-reaxff/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps-reaxff", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/lammps-reaxff

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG lammps-reaxff --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/lammps-reaxff .agents/skills/lammps-reaxff && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "lammps-reaxff" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/lammps-reaxff into .agents/skills/lammps-reaxff/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps-reaxff", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG lammps-reaxff --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/lammps-reaxff .cursor/skills/lammps-reaxff && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "lammps-reaxff" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/lammps-reaxff into .cursor/skills/lammps-reaxff/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps-reaxff", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/lammps-reaxff

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG lammps-reaxff --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/lammps-reaxff .gemini/skills/lammps-reaxff && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "lammps-reaxff" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/lammps-reaxff into .gemini/skills/lammps-reaxff/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps-reaxff", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG lammps-reaxff

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/lammps-reaxff .github/skills/lammps-reaxff && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "lammps-reaxff" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/lammps-reaxff into .github/skills/lammps-reaxff/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps-reaxff", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG lammps-reaxff --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/lammps-reaxff .opencode/skills/lammps-reaxff && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "lammps-reaxff" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/lammps-reaxff into .opencode/skills/lammps-reaxff/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps-reaxff", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: lammps-reaxff
GitHub stars: 205
Token cost: ~1.2k tokens
SKILL.md length: 409 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

Run LAMMPS molecular dynamics with ReaxFF reactive force field.

Works in 3 steps: Create workflow → Add ReaxFF MD task → Analyze with ReacNetGenerator (optional)
The user needs reactive MD for combustion
SKILL.md covers When to Use, Prerequisites, Workflow Steps and LAMMPS Input Template — ReaxFF…, plus 4 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Lammps Reaxff is an agent skill from Hello-QM/catgo-LRG. Run LAMMPS molecular dynamics with ReaxFF reactive force field. Use when the user needs reactive MD for combustion, oxidation, corrosion, or bond breaking/forming.

Its SKILL.md is about 1.2k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts. Compatibility notes: Requires LAMMPS compiled with the REAXFF package. A ReaxFF parameter file (ffield.reax) is required for the element combination.

It sits in Research & Science, covering Physical and earth sciences. The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

When your agent uses it

The user needs reactive MD for combustion
Bond breaking/forming

Example prompts

“/lammps-reaxff”

Requirements

Compatibility (from SKILL.md): Requires LAMMPS compiled with the REAXFF package. A ReaxFF parameter file (ffield.reax) is required for the element combination.

Workflow steps

3 steps, taken from the step headings in SKILL.md.

Create workflow
Add ReaxFF MD task
Analyze with ReacNetGenerator (optional)

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. It shows what the files ask for, not the result of running them.

Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
No scripts in the folder and no shell commands in SKILL.md.
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Compatibility
Requires LAMMPS compiled with the REAXFF package. A ReaxFF parameter file (ffield.reax) is required for the element combination.
From compatibility in the SKILL.md frontmatter.

Context cost

Lammps Reaxff loads about 1.2k tokens when it runs. Until then it costs about 44 tokens; SKILL.md has 409 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~44
When it runs · the whole SKILL.md, loaded when a task matches: ~1.2k

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.

SKILL.md

The full file from Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 409 words, ~1,215 tokens.

Download SKILL.mdSave it as .claude/skills/lammps-reaxff/SKILL.md (or your agent's skills folder).

name: lammps-reaxff
description: Run LAMMPS molecular dynamics with ReaxFF reactive force field. Use when the user needs reactive MD for combustion, oxidation, corrosion, or bond breaking/forming.
compatibility: Requires LAMMPS compiled with the REAXFF package. A ReaxFF parameter file (ffield.reax) is required for the element combination.
catalog-hidden: true

LAMMPS + ReaxFF

When to Use

User needs reactive molecular dynamics (bonds can break and form)
User wants to study combustion, pyrolysis, oxidation, or corrosion
User needs to model chemical reactions at the atomic scale without QM
User has a ReaxFF parameter file for the relevant elements

Prerequisites

LAMMPS compiled with REAXFF package (lmp -h | grep REAXFF)
ReaxFF parameter file (ffield.reax.xxx) for the element combination
Initial structure — can be built with Packmol (see data/packmol/SKILL.md)

Workflow Steps

1. Create workflow

catgo_workflow_engine(action="create", params={"name": "ReaxFF combustion - methane/O2"})

2. Add ReaxFF MD task

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "shell",
  "name": "reaxff_md",
  "command": "lmp -in lammps.in > lammps.log 2>&1",
  "input_files": {
    "lammps.in": "<input script>",
    "ffield.reax.CHO": "<reaxff params>"
  },
  "system_name": "CH4_combustion"
})

3. Analyze with ReacNetGenerator (optional)

After MD completes, use analysis/reacnetgen/SKILL.md to extract reaction networks.

LAMMPS Input Template — ReaxFF NVT

units           real
boundary        p p p
atom_style      charge

read_data       structure.lmp

pair_style      reaxff NULL
pair_coeff      * * ffield.reax.CHO C H O

neighbor        2.0 bin
neigh_modify    every 10 delay 0 check yes

# Charge equilibration
fix             qeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff

# Velocities
velocity        all create 2000.0 12345 dist gaussian

# NVT
fix             1 all nvt temp 2000.0 2000.0 100.0

# Timestep (fs in real units)
timestep        0.25

# Output
thermo          100
thermo_style    custom step temp pe ke etotal press vol density

dump            1 all custom 100 traj.lammpstrj id type q x y z
dump_modify     1 sort id element C H O

# Bond order output (for reaction analysis)
fix             bonds all reaxff/bonds 1000 bonds.reax

run             500000

Important ReaxFF-Specific Settings

Charge Equilibration (MANDATORY)

ReaxFF requires dynamic charge equilibration at every step:

fix  qeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff

Never omit this fix. Without it, charges are not updated and results are physically meaningless.

Small Timestep

ReaxFF requires small timesteps due to reactive dynamics:

0.25 fs — safe for most systems (recommended)
0.5 fs — acceptable for heavy-atom systems without H
1.0 fs — only for non-reactive equilibration phases

Bond Order Output

For reaction analysis, write bond information:

fix  bonds all reaxff/bonds 1000 bonds.reax

Feed bonds.reax to ReacNetGenerator for automated reaction network extraction.

Parameter File Sources

File	Elements	Reference
ffield.reax.CHO	C, H, O	Chenoweth et al. (2008) — combustion
ffield.reax.Fe_O_C_H	Fe, O, C, H	Aryanpour et al. (2010) — iron oxidation
ffield.reax.AB	A, B (various)	Check doi.org/10.1021/acs.jctc.* for specific systems

Always cite the original ReaxFF parameterization paper.

Show full SKILL.md (183 more words)Show less

Parameter Guidance

Parameter	Typical value	Notes
timestep	0.25 fs	Real units (fs); must be small for reactive dynamics
NVT temp damp	100 fs	100-200 fs typical in real units
qeq tolerance	1.0e-6	Charge equilibration convergence
Temperature	1500-3000 K	Reactive events need high T to overcome barriers
Run length	500K-5M steps	125 ps - 1.25 ns at 0.25 fs timestep
Dump freq	100-500	For trajectory and reaction analysis

Common Pitfalls

Missing qeq/reaxff fix — charges are not static in ReaxFF. Omitting charge equilibration gives garbage results.
Wrong units — ReaxFF uses units real (kcal/mol, Ang, fs). Never use units metal.
Timestep too large — 0.25 fs is the safe maximum. Larger timesteps cause energy conservation failure.
Wrong element order — pair_coeff * * ffield.reax.CHO C H O must match atom types in data file.
Parameter file incompatibility — ReaxFF parameters are NOT transferable between element combinations. Use only validated parameter sets.
System too small — ReaxFF MD of reactions needs at least 500-1000 atoms for meaningful statistics.
Temperature too low — reactions have barriers. Below 1000 K, you may see no reactive events in affordable simulation time.

Files

Just SKILL.md in .claude/skills/lammps-reaxff of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Lammps Reaxff next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Lammps Reaxff compared with similar skills
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Questions about Lammps Reaxff

What does Lammps Reaxff do?

Run LAMMPS molecular dynamics with ReaxFF reactive force field. Lammps Reaxff is an agent skill from Hello-QM/catgo-LRG. Run LAMMPS molecular dynamics with ReaxFF reactive force field.

When should I use Lammps Reaxff?

Lammps Reaxff fits situations like: the user needs reactive MD for combustion; bond breaking/forming.

How do I install Lammps Reaxff in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a claude-code`. Or copy the skill folder (.claude/skills/lammps-reaxff in Hello-QM/catgo-LRG) into .claude/skills/lammps-reaxff in your project. Claude Code loads it when a task matches its description.

How do I install Lammps Reaxff in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a codex`. Or copy the skill folder (.claude/skills/lammps-reaxff in Hello-QM/catgo-LRG) into .agents/skills/lammps-reaxff in your project. Codex loads it when a task matches its description.

Can I use Lammps Reaxff in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add Hello-QM/catgo-LRG --skill lammps-reaxff -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/lammps-reaxff, .gemini/skills/lammps-reaxff, .github/skills/lammps-reaxff and .opencode/skills/lammps-reaxff in your project.

What does Lammps Reaxff need to run?

SKILL.md names no scripts, command-line tools or credentials: Lammps Reaxff is instructions for the agent only. Compatibility (from SKILL.md): Requires LAMMPS compiled with the REAXFF package. A ReaxFF parameter file (ffield.reax) is required for the element combination. .

Does Lammps Reaxff access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Lammps Reaxff safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.

What licence does Lammps Reaxff use?

Lammps Reaxff is published under the AGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Lammps Reaxff use?

About 1.2k tokens (SKILL.md is roughly 4.9k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Lammps Reaxff?

Skills that share tags, products or a category with Lammps Reaxff: Astropy (zLanqing/codex-claude-academic-skills, 4.7k stars), Pymatgen (zLanqing/codex-claude-academic-skills, 4.7k stars), Cantera Ignition Delay (K-Dense-AI/scientific-agent-skills, 48k stars) and Weather (trpc-group/trpc-agent-go, 1.9k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Lammps Reaxff?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Lammps Reaxff

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Compatibility

Context cost

Safety

SKILL.md

LAMMPS + ReaxFF

When to Use

Prerequisites

Workflow Steps

1. Create workflow

2. Add ReaxFF MD task

3. Analyze with ReacNetGenerator (optional)

LAMMPS Input Template — ReaxFF NVT

Important ReaxFF-Specific Settings

Charge Equilibration (MANDATORY)

Small Timestep

Bond Order Output

Parameter File Sources

Parameter Guidance

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Related

Questions about Lammps Reaxff