# LAMMPS

> Use this tool when you need to run molecular dynamics simulations with ease, solving problems in computational chemistry research, materials science studies, and educational workflows. It provides a comprehensive interface for creating, configuring, and analyzing simulations, accepting inputs such as structure setups and force fields, and outputting results like thermodynamic properties and trajectory analysis. Use LAMMPS for natural language interaction with complex MD workflows, supporting various ensembles and built-in analysis tools.

Canonical page: https://skillsregistry.net/skills/lammps  
JSON: https://api.skillsregistry.net/v1/skills/lammps

## Description

MCP LAMMPS Server provides AI assistants with direct control over LAMMPS molecular dynamics simulations through a comprehensive set of tools for creating, configuring, running, and analyzing simulations. Built by the MCP LAMMPS Development Team, it wraps the LAMMPS Python interface to enable natural language interaction with complex MD workflows including structure setup, equilibration and production runs, real-time monitoring, trajectory analysis, and thermodynamic property calculations. The server supports multiple force fields (TIP3P, CHARMM, AMBER), various ensembles (NVT, NPT), and includes built-in analysis tools for RMSD, radius of gyration, and energy calculations, making it valuable for computational chemistry research, materials science studies, and educational molecular dynamics workflows where users need to run simulations without writing complex LAMMPS input scripts.

## Trust

- **Trust score (0–1):** 0.00
- **Verification tier:** scanned
- **Last scanned:** 2026-09-19

## Facts

- **Version:** 1.0.0
- **Skill type:** atomic
- **Execution layer:** mcp-remote
- **Runtime environment:** api
- **Category:** monitoring
- **Updated:** 2026-09-19

## Source

- **Source listing:** [PulseMCP](https://www.pulsemcp.com/servers/lammps)
- **Repository:** <https://github.com/chenghao-wu/mcp_lammps>

## Use it

Resolve this record through the SkillsRegistry MCP server (no auth, read-only):

```
claude mcp add --transport http --scope user skillsregistry https://api.skillsregistry.net/mcp
```

```json
{
  "jsonrpc": "2.0",
  "id": 1,
  "method": "tools/call",
  "params": {
    "name": "get_skill",
    "arguments": {
      "slug": "lammps"
    }
  }
}
```

REST: `GET https://api.skillsregistry.net/v1/skills/lammps` · pull for local use: `GET https://api.skillsregistry.net/v1/skills/lammps/pull`

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SkillsRegistry indexes agent skills from public registries and GitHub. Skills we have analysed are scanned with Circle-IR and scored on six dimensions; each listing states its scan coverage. More: https://skillsregistry.net/llms.txt