gmx-vmd-mcp

gmx-vmd-mcp

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MCP-GMX-VMD is a service for integrating molecular dynamics simulations and visualization, leveraging GROMACS and VMD through a microservice architecture. It offers modular tools for the setup, analysis, and 3D visualization of simulations. The service can be integrated with large language models for interactive command-based usage.

MCP-GMX-VMD

MCP-GMX-VMD integrates GROMACS molecular dynamics simulations with VMD visualization through a microservice architecture. This tool supports simulation setup, execution, and 3D visualization.

Features

  • Setup and run GROMACS simulations
  • Analyze trajectories
  • Visualize structures using VMD
  • Modular architecture with microservice integration

Prerequisites

  • Python 3.9+, GROMACS, VMD (all accessible in PATH)

Configuration

  • Use a config.json file for VMD and GROMACS paths

LLM Integration

  • Compatible with LLMs like Claude and Cursor IDE for interactive usage