A comprehensive Model Context Protocol (MCP) server for molecular dynamics simulations using OpenMM and DFT calculations with Abacus. This server provides a natural language interface for complex…
OpenMM MCP Server is an MCP project maintained in the phelanshao/openmm-mcp-server repository. The maintainer describes its purpose as “A comprehensive Model Context Protocol (MCP) server for molecular dynamics simulations using OpenMM and DFT calculations with Abacus. This server provides a natural language interface…”. Read the project documentation for the complete scope.
The project provides a local client configuration using python. Follow the repository’s build and installation steps before copying it, and replace example paths with the paths on your own computer.
Project documentation · Repository · Discovery listing. This profile records the public documentation checked on 2026-10-08.
{
"mcpServers": {
"openmm-server": {
"command": "python",
"args": [
"run_openmm_server.py"
],
"cwd": "path-to\\openmm-mcp-server",
"alwaysAllow": [
"create_md_simulation",
"create_advanced_md_simulation",
"setup_protein_simulation",
"setup_membrane_simulation",
"create_dft_calculation",
"control_simulation",
"get_task_status",
"list_all_tasks",
"analyze_results"
]
}
}
}From the project documentation. Replace placeholders and example paths before connecting.
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