lammps-md-simulator

LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations

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View on GitHub Installation ↓

Best use case

lammps-md-simulator is best used when you need a repeatable AI agent workflow instead of a one-off prompt.

LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations

Teams using lammps-md-simulator should expect a more consistent output, faster repeated execution, less prompt rewriting.

When to use this skill

You want a reusable workflow that can be run more than once with consistent structure.

When not to use this skill

You only need a quick one-off answer and do not need a reusable workflow.
You cannot install or maintain the underlying files, dependencies, or repository context.

Installation

Claude Code / Cursor / Codex

$curl -o ~/.claude/skills/lammps-md-simulator/SKILL.md --create-dirs "https://raw.githubusercontent.com/a5c-ai/babysitter/main/library/specializations/domains/science/physics/skills/lammps-md-simulator/SKILL.md"

Manual Installation

Download SKILL.md from GitHub
Place it in .claude/skills/lammps-md-simulator/SKILL.md inside your project
Restart your AI agent — it will auto-discover the skill

How lammps-md-simulator Compares

Feature / Agent	lammps-md-simulator	Standard Approach
Platform Support	Not specified	Limited / Varies
Context Awareness	High	Baseline
Installation Complexity	Unknown	N/A

Frequently Asked Questions

What does this skill do?

LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations

Where can I find the source code?

You can find the source code on GitHub using the link provided at the top of the page.

SKILL.md Source

# LAMMPS MD Simulator

## Purpose

Provides expert guidance on LAMMPS molecular dynamics simulations, including input script generation, force field selection, and parallel execution optimization.

## Capabilities

- Input script generation and validation
- Force field selection (EAM, Tersoff, ReaxFF)
- Boundary condition and ensemble configuration
- Thermodynamic property extraction
- Trajectory file analysis
- Parallel run optimization (MPI/GPU)

## Usage Guidelines

1. **Input Script Generation**: Create LAMMPS input files with proper syntax and structure
2. **Force Field Selection**: Choose appropriate interatomic potentials for the system
3. **Ensemble Configuration**: Set up NVT, NPT, or NVE ensembles correctly
4. **Output Analysis**: Process dump files and thermodynamic output
5. **Performance Optimization**: Configure parallel execution for HPC environments

## Tools/Libraries

- LAMMPS
- OVITO
- MDAnalysis