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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.

The ORCA MCP Server is a tool designed for quantum chemistry researchers, providing intelligent assistance for generating, validating, and optimizing ORCA input files. It automatically generates input files based on molecular structures and calculation requirements, detects errors, and optimizes parameters. This enhances the accuracy and efficiency of 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.