MCP_LAMMPS

Chenghao-Wu/MCP_LAMMPS

3.3

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A Model Context Protocol (MCP) server that enables AI assistants to interact with LAMMPS for molecular dynamics simulations.

MCP LAMMPS Server

A Model Context Protocol (MCP) server that enables AI assistants to interact with LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) for molecular dynamics simulations.

Status

This is still in experimental status. This package is developed in collaboration with AI coder.

Update 06.12.2025

Note: all tests are performed with Sonnet 4.5

Add support for organic liquids simulations with gaff

simple test prompt:

Organic Liquid Simulation

Create a complete organic liquid simulation with these parameters:
- Name: "ethanol_liquid_md"
- Molecules: [{"smiles": "CCO", "count": 500, "name": "ethanol"}]
- Target density: 0.789 g/cm³
- Force field: GAFF
- Temperature: 298.15 K
- Pressure: 1.0 atm
- Timestep: 0.5 fs
- Equilibration: 10000 steps
- Production: 100000 steps

Multi-Component Simulation

Set up a ternary mixture simulation called "organic_solvent_mix":
- Ethanol (CCO): 30% mole fraction
- Acetone (CC(=O)C): 40% mole fraction  
- Toluene (Cc1ccccc1): 30% mole fraction
- Temperature: 300 K
- Pressure: 1 atm
- Equilibration: 20000 steps
- Production: 200000 steps

Overview

This MCP is part of our workflow for the autonomous computational materials design with LLM. This MCP server provides a standardized interface for controlling LAMMPS molecular dynamics simulations through natural language commands. It enables AI assistants to:

  • Set up and configure molecular dynamics simulations
  • Run equilibration and production simulations
  • Monitor simulation progress in real-time
  • Analyze simulation results
  • Manage simulation workflows

Features

Core Capabilities

  • Simulation Management: Create, configure, and run LAMMPS simulations
  • Molecular Structure Processing: Convert SMILES to 3D structures, assign GAFF atom types
  • Force Field Support: GAFF (General AMBER Force Field) parameter assignment
  • LAMMPS Data File Generation: Create simulation input files from molecular structures
  • Real-time Monitoring: Track simulation progress and system properties
  • Analysis Tools: Process trajectories and calculate thermodynamic properties (with MDAnalysis)
  • Charge Calculation: Gasteiger, MMFF94, and GAFF charge estimation methods
  • Workflow Automation: Define and execute multi-step simulation workflows
  • SLURM Integration: Submit and manage simulations on HPC clusters (optional)

Supported Molecular Systems

  • Small organic molecules
  • Liquid systems and mixtures
  • Polymer systems
  • Custom molecular structures via SMILES or coordinate files

Installation

Prerequisites

  • Python 3.9 or higher
  • LAMMPS with Python interface
  • RDKit (for molecular structure processing)
  • Packmol (for organic liquid box creation with proper molecular packing)

System Dependencies

Packmol Installation (Required for organic liquid simulations):

# Ubuntu/Debian
sudo apt install packmol

# macOS (Homebrew)
brew install packmol

# From source
# Download from http://m3g.iqm.unicamp.br/packmol/

Optional Dependencies

  • MDAnalysis (for advanced trajectory analysis)
  • OpenBabel (for additional molecular format conversion - requires system Open Babel libraries)
  • pytraj (for additional trajectory analysis - requires cpptraj)
  • SLURM (for HPC cluster job submission and management)

Quick Start

  1. Clone the repository:

    git clone https://github.com/mcp-lammps/mcp-lammps.git
cd mcp-lammps

  2. Create a virtual environment:

    python -m venv venv
source venv/bin/activate  # On Windows: venv\Scripts\activate

  3. Install dependencies:

    pip install -r requirements.txt

  4. Install in development mode:

    pip install -e .

Usage

Basic Usage

Start the MCP server:

python -m mcp_lammps.server

Configuration

The server can be configured through environment variables or configuration files:

export MCP_LAMMPS_LOG_LEVEL=INFO
export MCP_LAMMPS_WORK_DIR=/path/to/workspace
python -m mcp_lammps.server

SLURM Cluster Integration

For HPC cluster environments, MCP LAMMPS supports SLURM job submission:

  1. Configure slurm_config.yaml in your workspace:
global_defaults:
  partition: "compute"
  nodes: 1
  ntasks_per_node: 4
  time_limit: "24:00:00"
  1. Submit simulations to SLURM cluster via AI commands or programmatically

See for detailed instructions.

Example Prompts

Basic Organic Molecule Simulation:

Create a complete ethanol liquid simulation:
- SMILES: CCO
- 200 molecules
- Temperature: 298 K
- Pressure: 1 atm
- GAFF force field
- 10,000 equilibration steps, 50,000 production steps

Multi-Component Mixture:

Set up a binary mixture simulation:
- Component 1: Ethanol (CCO, 100 molecules)
- Component 2: Acetone (CC(=O)C, 100 molecules)
- Temperature: 300 K
- NPT ensemble
- GAFF force field

Custom Molecule from SMILES:

Create a simulation for ibuprofen:
- SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
- 50 molecules
- Calculate partial charges using Gasteiger method
- NVT ensemble at 310 K

Development

Project Structure

mcp_lammps/
├── src/mcp_lammps/
│   ├── server.py              # Main MCP server
│   ├── lammps_interface.py    # LAMMPS wrapper and control
│   ├── simulation_manager.py  # Simulation lifecycle management
│   ├── data_handler.py        # Data processing and file I/O
│   ├── tools/                 # MCP tool implementations
│   │   ├── setup_tools.py     # Simulation setup tools
│   │   ├── control_tools.py   # Simulation control tools
│   │   ├── analysis_tools.py  # Analysis and property calculation
│   │   ├── monitoring_tools.py # Real-time monitoring
│   │   └── organic_tools.py   # Organic molecule handling
│   ├── utils/                 # Utility modules
│   │   ├── molecular_utils.py # Molecular structure processing
│   │   ├── forcefield_utils.py # GAFF force field handling
│   │   ├── converters.py      # Format conversion utilities
│   │   └── helpers.py         # General helper functions
│   ├── parsers/               # Parameter file parsers
│   │   └── gaff_parser.py     # GAFF force field parser
│   └── data/                  # Force field data files
│       └── gaff_parameters.json
├── tests/                     # Comprehensive test suite
├── examples/                  # Usage examples and sample data
└── docs/                      # Documentation

Contributing

  1. Fork the repository
  2. Create a feature branch
  3. Make your changes
  4. Add tests for new functionality
  5. Ensure all tests pass
  6. Submit a pull request

License

This project is licensed under the Apache License - see the file for details.

Acknowledgments

  • LAMMPS development team for the molecular dynamics engine
  • Model Context Protocol community for the MCP framework
  • Scientific computing community for inspiration and feedback
  • LLM for writing the code