hpc-gromacs
OfficialAutomate and debug HPC GROMACS workflows.
AuthorSciMate-AI
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Build, validate, and automate HPC GROMACS molecular simulation workflows from preprocessing to analysis, reducing manual setup and preventing common configuration errors.
Core Features & Use Cases
- Guided workflow assembly for preprocessing, topology building, parameterization, and production runs with built-in validation checkpoints.
- Error detection and recovery guidance for grompp and mdrun failures, plus guardrails to prevent unsafe parameter choices.
- On-demand references and templates, including HPC-friendly run scripts and ready-made .mdp templates.
Use Case: When you need to run an end-to-end GROMACS simulation on an HPC cluster, this skill provides a repeatable, restartable pipeline from structure preparation to trajectory analysis.
Quick Start
Configure your input structure, topology, and mdp, then run the end-to-end HPC GROMACS workflow to generate a validated run input.
Dependency Matrix
Required Modules
None requiredComponents
assetsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: hpc-gromacs Download link: https://github.com/SciMate-AI/scicli/archive/main.zip#hpc-gromacs Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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