Molecular Mcp

Overview

Molecular Mcp is a GPU-accelerated MCP server for molecular dynamics, N-body simulations, and particle systems. Any MCP-compatible AI assistant can call its tools directly, letting models decide when to use them during conversations or agent runs.

It runs locally via the Python package scicomp-molecular-mcp, installed with uvx. No credentials are required — it works out of the box. The current release is v0.1.6, published under the MIT license, with source code available at andylbrummer/math-mcp on GitHub.

Molecular Mcp is listed in the Development category on mcp.site and works with any MCP client including Claude Desktop, Claude Code, Cursor, VS Code, Windsurf, Zed, and others. If you maintain this server, claim this listing to verify ownership and keep the details current.

Installation

// claude_desktop_config.json
{
  "mcpServers": {
    "molecular_mcp": {
      "command": "uvx",
      "args": [
        "scicomp-molecular-mcp"
      ]
    }
  }
}