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gromacs-mcp

PyPIInfrastructure

PulseGate's liveness check found it on 14 Sep 2026; it is registered on GitHub and PyPI and has been in the index since 8 Jul 2026. How this is checked

gromacs-mcp is an open-source Model Context Protocol server that manages local GROMACS installations for building, solvating, ionizing, running, and analyzing molecular dynamics simulations. It is designed for computational chemistry researchers.

Inferred · not functionally tested

Open SourceMITCLISelf-hosted
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Overview

5 features

Purpose: Automating and managing molecular dynamics simulations and analysis using GROMACS via a standardized protocol.

Inferred · not functionally tested

Audience: computational chemists and researchers using GROMACS

Inferred · not functionally tested

Functions: workflow_automation, data_extraction

Inferred · not functionally tested

Interfaces: API: unknown · MCP: indicated (inferred, not tested) · CLI: indicated (inferred, not tested) · Self-hosting: indicated (inferred, not tested)

Recorded constraints: pricing: open_source · license: MIT · platforms: CLI · deployment: cli, self_hosted

Constraint provenance is unknown; confirm requirements with the publisher.

Record sources: pypi.org · github.com. These links do not verify the individual claims.

gromacs-mcp is a Frameworks & runtimes project. Inferred · not functionally tested: It focuses on automating and managing molecular dynamics simulations and analysis using GROMACS via a standardized protocol. Inferred · not functionally tested: It is built as an open-source project for computational chemists and researchers using GROMACS. Basis unknown · not verified: gromacs-mcp is open source under the MIT license. Basis unknown · not verified: gromacs-mcp is available on the command line, and it can be self-hosted.

Behind gromacs-mcp is Alierkn, and it first shipped in 2026. Inferred · not functionally tested: Among its 5 catalogued features are simulation management, trajectory analysis, and background processing. Basis unknown · not verified: Catalogued interfaces include an MCP server.

Summary written by a language model from the project’s public pages.

Tasks: Inferred · not functionally tested

  • Simulation management
  • Trajectory analysis
  • Background processing
  • MCP protocol support
  • Local GROMACS integration

Topics: Inferred · not functionally tested

Tags
molecular-dynamicsgromacs-integrationmcp-serversimulation-automationtrajectory-analysis
AI capabilities
Weights: Open

JSON profile · Text profile · Access guide

Built with & integrations

Connectors
MCP
Runs on
CLISelf-hosted

Trust & compliance

License
MIT
Public signals
HTTPSOpen SourceGitHub

Indexing history

What PulseGate has recorded for this listing

Nothing recorded for this listing in this window.

Frequently asked questions about gromacs-mcp

What is gromacs-mcp?
Inferred · not functionally tested: Gromacs-mcp focuses on automating and managing molecular dynamics simulations and analysis using GROMACS via a standardized protocol. It is catalogued under Frameworks & runtimes on PulseGate.
Who should use gromacs-mcp?
Inferred · not functionally tested: gromacs-mcp is an open-source project built for computational chemists and researchers using GROMACS.
Is gromacs-mcp free?
Basis unknown · not verified: Yes — gromacs-mcp is open source under the MIT license and free to use.
What platforms does gromacs-mcp run on?
Basis unknown · not verified: gromacs-mcp runs on the command line. It can also be self-hosted.
Is gromacs-mcp still active?
PulseGate's liveness check found it on 14 Sep 2026.
What are alternatives to gromacs-mcp?
Similar projects tracked by PulseGate include MCPM, gms-mcp, and MyMCP.MCPMgms-mcpMyMCP
Who develops gromacs-mcp?
gromacs-mcp is developed by Alierkn.
How long has gromacs-mcp been around?
gromacs-mcp first shipped in 2026.

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