{"repo":"PhelanShao/openmm-mcp-server","free":true,"listed":false,"github":"https://github.com/PhelanShao/openmm-mcp-server","clone":"git clone https://github.com/PhelanShao/openmm-mcp-server.git","description":"OpenMM, an open-source platform for molecular dynamics (MD) simulations, is supported by an MCP server that offers a structured communication interface for task submission, management, and execution.","language":"Python","stars":36,"topics":[],"license":null,"category":"mcp-servers","readme_excerpt":"OpenMM MCP Server English 中文 --- 🧬 OpenMM & Abacus MCP Server A comprehensive Model Context Protocol (MCP) server for molecular dynamics simulations using OpenMM and DFT calculations with Abacus. This server provides a natural language interface for complex molecular simulations through LLM integration. ✨ Features - Complete OpenMM Integration : Support for all OpenMM features including advanced integrators, barostats, and constraints - DFT Calculations : Abacus DFT engine integration for quantum mechanical calculations - Pre-configured Templates : Ready-to-use setups for protein simulations, membrane systems, and more - Advanced Sampling : Metadynamics, free energy calculations, and enhanced sampling methods - GPU Acceleration : CUDA and OpenCL platform support for high-performance computing - Task Management : Asynchronous task execution with persistence and monitoring - Natural Language Interface : Interact with complex simulations using simple English commands 🚀 Quick Start Installation Roo Code Integration Add to your Code/Cline/Claude MCP settings: Important : Replace the path with your actual project path! 🛠️ Available Tools Basic Tools - create md simulation - Create simple MD simulations - create dft calculation - Create DFT calculations - control simulation - Control simulation execution (start/stop/pause) - get task status - Check task status - list all tasks - List all tasks - analyze results - Analyze simulation results Advanced Tools - create advanced md simu","default_branch":null,"files":null,"tree":[],"storefront":"/r/PhelanShao","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/PhelanShao/openmm-mcp-server/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}