OpenMM MCP Server

What is OpenMM MCP Server?

OpenMM MCP Server is an open-source platform designed for molecular dynamics (MD) simulations, providing a structured communication interface for task submission, management, and execution.

How to use OpenMM MCP Server?

To use the OpenMM MCP Server, clone the repository, install the necessary dependencies, and run the server using Python. You can interact with the server using natural language commands to set up and manage simulations.

Key features of OpenMM MCP Server?

• Complete integration with OpenMM for advanced molecular dynamics simulations.
• DFT calculations using the Abacus DFT engine.
• Pre-configured templates for various simulation types.
• Advanced sampling methods including metadynamics and free energy calculations.
• GPU acceleration support for high-performance computing.
• Asynchronous task management with monitoring capabilities.
• Natural language interface for user-friendly interaction.

Use cases of OpenMM MCP Server?

1. Running molecular dynamics simulations for proteins and membranes.
2. Performing quantum mechanical calculations using DFT.
3. Analyzing simulation results and managing tasks efficiently.

FAQ from OpenMM MCP Server?

• Can I use OpenMM MCP Server for all types of molecular simulations?
  Yes, it supports a wide range of molecular dynamics simulations and DFT calculations.

• Is there a graphical interface for OpenMM MCP Server?
  No, it primarily operates through a command-line interface and natural language commands.

• How can I contribute to the project?
  You can fork the repository, create a feature branch, and submit a pull request after making your changes.