lammps-reaxff SKILL.md skillA
lammps-reaxff from jinzhezenggroup/computational-chemistry-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jinzhezenggroup/computational-chemistry-agent-skills/lammps-reaxff@v1.0Pins v1.0 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jinzhezenggroup/computational-chemistry-agent-skills
- Path
molecular-dynamics/lammps-reaxff/SKILL.md- Versions recorded
- 1
- Latest version
- v1.0, committed Mar 23, 2026
- Size
- 7,261 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Run reactive molecular dynamics simulations in LAMMPS with the ReaxFF potential, including preparing input scripts (pair_style reaxff + fix qeq/reaxff), mapping LAMMPS atom types to elements via pair_coeff, choosing ensembles (NVE/NVT/NPT), and adding common ReaxFF diagnostics such as species analysis. Use when the user wants LAMMPS+ReaxFF workflows or needs a working, annotated `input.lammps` template.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# LAMMPS + ReaxFF Use this skill when the user wants to run molecular dynamics in LAMMPS with a ReaxFF force field, prepare or explain an `input.lammps` file, and set up charge equilibration (QEq) correctly. ## Agent responsibilities 1. Confirm the **ReaxFF force field file** (e.g. `ffield.reax.*`). Do not guess which file is appropriate. - If the user does not have a force field yet, point them to known sources (e.g. LAMMPS `potentials/ffield.reax.*` at https://github.com/lammps/lammps/tree/develop/potentials). 1. Confirm the **structure/data file** (e.g. `data.system`) and the **atom type → element mapping** needed by `pair_coeff`. 1. Ensure the input includes charge handling: - Use a charge-capable atom style, such as `atom_style charge` or `atom_style full`, and ensure charges are initialized either from the data file (with a charge column compatible with the chosen `atom_style`) or via explicit commands (e.g. `set` or equal-style variables). Do **not** rely on `fix property/atom q` as a substitute for a real charge field used by ReaxFF/QEq. - Add **one** charge equilibration fix, typically `fix qeq/reaxff`, unless the user explicitly requests otherwise. …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/lammps-reaxff@sha256:e31ce3f4287520cbThe line at the top of this page pins the label v1.0, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_vixcjsawcjm4cass)
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Versions
The registry has recorded 1 version of this file, committed on Mar 23, 2026.
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (7261 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
jinzhezenggroup/computational-chemistry-agent-skills · 156 stars · license LGPL-3.0 · pushed 2026-11-02 · branch master
API
GET https://markdownregistry.com/api/v1/artifacts/art_vixcjsawcjm4cass GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/lammps-reaxff GET https://markdownregistry.com/api/v1/blob/e31ce3f4287520cb73c590b0893de41804718733dd779a9f622e09fd29480ac0
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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