PhelanShao

The openmm-mcp-server is a server-side solution for molecular dynamics simulations, implemented in Python. It provides functionalities for efficiently calculating molecular interactions. Users can easily manage simulation settings and results, enhancing research efficiency by automating complex computations.

MCP server dedicated to the generation and management of input files for ORCA quantum chemical calculations.

The XTB MCP Server is a Model Context Protocol (MCP) server that provides comprehensive tools for generating Extended Tight-Binding (XTB) quantum chemistry calculation input files. This server integrates seamlessly with AI assistants like Claude, Cursor, and Windsurf to enable intelligent quantum chemistry workflow automation.

The PLUMED2 MCP Server is a powerful tool for AI assistants to generate, validate, and optimize PLUMED input files for molecular dynamics simulations. Users can access pre-defined templates for common simulation scenarios, receive performance optimization suggestions, and validate syntax with detailed error reporting.