plumed2-mcp-server
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The PLUMED2 MCP Server is a specialized server designed to assist AI systems in handling PLUMED input files for molecular dynamics simulations.
The PLUMED2 MCP Server is a Model Context Protocol (MCP) server that provides AI assistants with powerful tools for generating, validating, and optimizing PLUMED input files for molecular dynamics simulations. This server enables seamless integration of PLUMED expertise into AI workflows. By leveraging the server, users can automate the creation of complex simulation setups, ensure the correctness of input files, and enhance the performance of simulations. The server is built on a robust framework that supports modular tool development, allowing for easy expansion and customization. It is designed to cater to both novice users who need guidance in setting up simulations and experienced users looking for performance optimization and error checking.
Features
- Input File Generation: Generate complete PLUMED input files with collective variables, bias methods, and output configurations.
- Template System: Access pre-defined templates for common simulation scenarios such as protein folding and drug binding.
- Performance Optimization: Get intelligent suggestions to optimize PLUMED performance for large systems.
- Syntax Validation: Validate PLUMED syntax with detailed error reporting and reference checking.
- International: Fully English codebase with professional documentation.
Tools
generate_plumed_input
Generate complete PLUMED input files based on simulation requirements.
validate_plumed_syntax
Validate PLUMED input syntax and check for common errors.
optimize_plumed_performance
Get performance optimization suggestions for PLUMED simulations.
get_plumed_template
Retrieve pre-defined or custom PLUMED templates.