openmm-mcp-server

openmm-mcp-server

3.5

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OpenMM MCP Server is a comprehensive server for molecular dynamics simulations using OpenMM and DFT calculations with Abacus, providing a natural language interface for complex molecular simulations.

The OpenMM MCP Server is designed to facilitate molecular dynamics simulations and quantum mechanical calculations by integrating OpenMM and Abacus DFT engine. It offers a natural language interface, allowing users to interact with complex simulations using simple English commands. The server supports advanced sampling methods, GPU acceleration, and task management, making it suitable for high-performance computing environments. With pre-configured templates for protein and membrane simulations, users can quickly set up and execute simulations. The server also provides tools for analyzing results and managing tasks asynchronously, ensuring efficient simulation workflows.

Features

  • Complete OpenMM Integration: Supports all OpenMM features including advanced integrators, barostats, and constraints.
  • DFT Calculations: Integrates Abacus DFT engine for quantum mechanical calculations.
  • Pre-configured Templates: Offers ready-to-use setups for protein simulations, membrane systems, and more.
  • Advanced Sampling: Includes metadynamics, free energy calculations, and enhanced sampling methods.
  • GPU Acceleration: Supports CUDA and OpenCL platforms for high-performance computing.

Tools

  1. create_md_simulation

    Create simple MD simulations

  2. create_dft_calculation

    Create DFT calculations

  3. control_simulation

    Control simulation execution (start/stop/pause)

  4. get_task_status

    Check task status

  5. list_all_tasks

    List all tasks

  6. analyze_results

    Analyze simulation results

  7. create_advanced_md_simulation

    Full OpenMM feature support (50+ parameters)

  8. setup_protein_simulation

    Pre-configured protein simulation templates

  9. setup_membrane_simulation

    Membrane protein simulation setup