Phelan

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.

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.

PLUMED2 Smart Input Generator - An MCP-based assistant for molecular dynamics enhanced sampling configurations that automatically generates optimized PLUMED input files, supporting metadynamics, umbrella sampling, and other enhanced sampling methods with built-in syntax validation and performance optimization.

ABACUS, an open-source DFT-based simulation platform, is supported by an MCP server that provides a structured communication interface for submitting, managing, and executing tasks.

No description available

A Model Context Protocol server for ABACUS first-principles calculations

PLUMED2 MCP Server - Generate, validate, and optimize PLUMED input files for molecular dynamics simulations