LAMMPS

概要

This Model Context Protocol (MCP) server acts as a bridge, allowing AI assistants to seamlessly control LAMMPS molecular dynamics simulations. It provides a standardized interface for setting up, configuring, running, monitoring, and analyzing simulations using natural language commands. The server empowers AI to manage complex simulation workflows, load various molecular structures, track real-time progress, and process simulation results, making it a key component for autonomous computational materials design.

主な機能

• Simulation Management: Create, configure, and run LAMMPS simulations
• Structure Handling: Load molecular structures from various formats
• Real-time Monitoring: Track simulation progress and system properties
• Analysis Tools: Process trajectories and calculate thermodynamic properties
• Workflow Automation: Define and execute multi-step simulation workflows
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ユースケース

• Autonomous computational materials design with Large Language Models (LLMs)
• Controlling LAMMPS molecular dynamics simulations through natural language commands
• Automating multi-step molecular dynamics workflows for research and development