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VS Code

molecular mcp for VS Code

io.github.andylbrummer/molecular-mcp

GPU-accelerated MCP server for molecular dynamics, N-body simulations, and particle systems

client:VS Code transport:stdio runtime:pypi

Install molecular mcp in VS Code

.vscode/mcp.json 

{
  "servers": {
    "molecular-mcp": {
      "type": "stdio",
      "command": "uvx",
      "args": [
        "scicomp-molecular-mcp"
      ]
    }
  }
}

Requires agent mode. MCP: Open User Configuration puts the same block in every workspace. VS Code docs

molecular mcp in other clients

molecular mcp MCP server