create_md_simulation

MCP tool from Openmm MCP Server by PhelanShao

Create simple MD simulations

How to use it

create_md_simulation is exposed by the Openmm MCP Server MCP server. Add the server to your MCP client (Claude Desktop, Cursor, Windsurf and others), and the create_md_simulation tool becomes available to the model automatically. See the full listing for setup details and every tool this server provides.

Install Openmm MCP Server

$pip install -r requirements.txt

FULL OPENMM MCP SERVER LISTING

Other tools in Openmm MCP Server (8)

analyze_results

Analyze simulation results

control_simulation

Control simulation execution (start/stop/pause)

create_advanced_md_simulation

Full OpenMM feature support (50+ parameters)

create_dft_calculation

Create DFT calculations