Enables AI assistants to generate, validate, and optimize PLUMED input files for molecular dynamics simulations, with templates and performance suggestions.
An MCP server for computational materials science that enables AI assistants to generate LAMMPS simulations, parse outputs, analyze nematic order, detect plastic rearrangements, and estimate viscosity through 12 specialized tools.
Wraps the RASPA2 molecular simulation engine into MCP tools, enabling AI agents to autonomously design, validate, execute, and interpret molecular simulations for porous materials.
MCP-native scientific skills for reproducible computational biology and AI-driven drug-discovery workflows. It combines deterministic scientific tools with an MCP server to give AI agents real computational capabilities.
Integrates GROMACS molecular dynamics simulations with VMD visualization, enabling setup, execution, analysis, and 3D visualization of molecular dynamics workflows through natural language.
Enables running GROMACS molecular dynamics simulations through natural language, with tools for topology building, solvation, simulation management, and trajectory processing via the Model Context Protocol.