# Lammps Md Simulator

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

- Skill: `a5c-ai/lammps-md-simulator` (Agent Skill)
- Install (CLI): `npx skillmds@latest add a5c-ai/lammps-md-simulator`
- Raw SKILL.md: https://api.skillmd.com/api/skills/a5c-ai/lammps-md-simulator/raw
- Safety review: pending (external: skill-scanner PASS, skillspector PASS)
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Coding & Dev Tools
- Author: a5c-ai (https://skillmd.com/u/a5c-ai)
- Updated: 2026-09-09
- Page: https://skillmd.com/skills/a5c-ai/lammps-md-simulator

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# 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