Openmm MCP Server

Unclaimed

by PhelanShao

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.

Install

$pip install -r requirements.txt

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Tools (9)

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

create_md_simulation

Create simple MD simulations

get_task_status

Check task status

list_all_tasks

List all tasks

setup_membrane_simulation

Membrane protein simulation setup

setup_protein_simulation

Pre-configured protein simulation templates